Author: "U.S. Department of Energy" / Topic: 02 engineering and technology - Searchworks@Jio Institute Digital Library Search Results

Your search keyword '"U.S. Department of Energy"' showing total 231 results

Start Over Author "U.S. Department of Energy" Topic 02 engineering and technology

231 results on '"U.S. Department of Energy"'

1. Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3

Author: Gerard S. Mattei, Peter G. Khalifah, Christian Masquelier, Emmanuelle Suard, Anubhav Jain, Laurence Croguennec, John Dagdelen, Matteo Bianchini, Alex M. Ganose, Kristin A. Persson, François Fauth, Gerbrand Ceder, Department of Chemistry, Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), Lawrence Berkeley National Laboratory [Berkeley] (LBNL), Department of Materials Science and Engineering, University of California [Berkeley], University of California-University of California, Institut Laue-Langevin (ILL), ILL, ALBA Synchrotron light source [Barcelone], Laboratoire réactivité et chimie des solides - UMR CNRS 7314 (LRCS), Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), This work was intellectually led and supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract no. DE-SC0012704 and DE-AC02–05CH11231 (Materials Project program KC23MP) at BNL and LBNL, respectively. The Institute Laue-Langevin (ILL) is acknowledged for funding the Ph.D. thesis of MB. The ALBA synchrotron and the MSPD beamline are acknowledged for providing in-house beamtime. We gratefully acknowledge discussion with Nils Zimmerman (LBNL), Branton Campbell (BYU), and Alan Coelho (Coelho software) about other types of analysis approaches that were tested but were not reported here, and discussions with John Evans (Durham) about prior work on structure solution for extremely large crystal structures using powder diffraction data., UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), and Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)
Subjects: Materials science, General Chemical Engineering, Structure (category theory), [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, General Chemistry, Crystal structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Crystallography, Engineering, Chemical Sciences, Materials Chemistry, Enumeration, 0210 nano-technology, Materials, Powder diffraction
Abstract: International audience; While powder diffraction methods are routinely utilized to optimize structural models for compounds whose crystal structures are known, the determination of unknown structures is far more challenging. When the unknown structure is large, structure solution can become a virtually intractable problem using standard structure solution methodologies, especially when the space group cannot be unambiguously resolved. One such system is the promising Na-ion battery cathode material Na3V2(PO4)2F3 whose high temperature and room temperature structures were previously solved, but whose more complex low-temperature structure could not be determined. Here, a novel materials genomic approach is demonstrated for the solution of the unknown 100 K structure of Na3V2(PO4)2F3 in which enumeration methods are first used to generate a large number (~3,000) of trial structures based on plausible orderings of Na ions and then automated Rietveld refinements are carried out to optimize each of these trial structures. Based on both the analysis of the ensemble of optimized trial structures and the density functional theory energy minimization of selected trial structures, the 100 K structure of Na3V2(PO4)2F3 is best described as belonging to the space group A21am with unit cell dimensions of a = 9.01928(4), b = 27.1379(1), c = 10.73307(5). The 100 K unit cell has a large volume of 2627.07(2) Å3 with Z = 12 and 33 independent crystallographic sites (9 Na, 3 V, 3 P, 12 O, and 6 F) that is 3x and 6x larger than the room- and high-temperature polymorphs of this phase, respectively. The novel methods described here will be generally applicable for the solution of the complex cation-ordered structures that commonly occur for battery materials.
Published: 2020

2. Light-activated interlayer contraction in two-dimensional perovskites for high-efficiency solar cells

Author: Mercouri G. Kanatzidis, Boubacar Traore, Yafei Wang, Hao Zhang, Jean-Christophe Blancon, Joseph Strzalka, Justin M. Hoffman, Aditya D. Mohite, Wenbin Li, Joseph Essman, Claudine Katan, Ioannis Spanopoulos, Jared Crochet, Jacky Even, Austin Fehr, Jin Hou, Muhammad A. Alam, Siraj Sidhik, Reza Asadpour, Esther H. R. Tsai, Rice University [Houston], Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Purdue University [West Lafayette], Northwestern University [Evanston], Los Alamos National Laboratory (LANL), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Argonne National Laboratory [Lemont] (ANL), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), NSF 20-587, National Science Foundation, N00014-20-1-2725, United States Department of Defense | United States Navy | ONR | Office of Naval Research Global, DE-SC0012704, U.S. Department of Energy, N00014-20-1-2725, United States Department of Defense | United States Navy | Office of Naval Research, and U.S. Department of Defense
Subjects: [PHYS]Physics [physics], Electron mobility, Materials science, Superlattice, Photovoltaic system, Biomedical Engineering, Bioengineering, 02 engineering and technology, Conductivity, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 7. Clean energy, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, X-ray photoelectron spectroscopy, Chemical physics, [CHIM]Chemical Sciences, General Materials Science, Electrical and Electronic Engineering, 0210 nano-technology, Dispersion (chemistry), Perovskite (structure), Voltage
Abstract: Understanding and tailoring the physical behaviour of halide perovskites under practical environments is critical for designing efficient and durable optoelectronic devices. Here, we report that continuous light illumination leads to >1% contraction in the out-of-plane direction in two-dimensional hybrid perovskites, which is reversible and strongly dependent on the specific superlattice packing. X-ray photoelectron spectroscopy measurements show that constant light illumination results in the accumulation of positive charges in the terminal iodine atoms, thereby enhancing the bonding character of inter-slab I–I interactions across the organic barrier and activating out-of-plane contraction. Correlated charge transport, structural and photovoltaic measurements confirm that the onset of the light-induced contraction is synchronized to a threefold increase in carrier mobility and conductivity, which is consistent with an increase in the electronic band dispersion predicted by first-principles calculations. Flux-dependent space-charge-limited current measurement reveals that light-induced interlayer contraction activates interlayer charge transport. The enhanced charge transport boosts the photovoltaic efficiency of two-dimensional perovskite solar cells up to 18.3% by increasing the device’s fill factor and open-circuit voltage. Light-induced contraction in the out-of-plane direction in two-dimensional (2D) hybrid perovskites enables the realization of high-efficiency 2D perovskite solar cells.
Published: 2021

3. Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6

Author: George Volonakis, Viet-Anh Ha, Hyungjun Lee, Feliciano Giustino, Marios Zacharias, University of Texas at Austin [Austin], Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Cyprus University of Technology, Robert A. Welch FoundationThe Welch Foundation [F-1990-20190330], Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences United States Department of Energy (DOE) [DESC0020129], LRAC award [2007638], Office of Science of the U.S. Department of Energy United States Department of Energy (DOE) [DE-AC02-05CH11231], Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: Materials science, Band gap, Phonon, Halide, 02 engineering and technology, Perovskite, 01 natural sciences, Renormalization, Condensed Matter::Materials Science, Phonon-induced gap, 0103 physical sciences, Doping, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, 010306 general physics, Electronic band structure, Eigenvalues and eigenfunctions, Condensed matter physics, Materials Engineering, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Light emission properties, General Energy, Quasiparticle, Engineering and Technology, Double perovskite, Condensed Matter::Strongly Correlated Electrons, 0210 nano-technology
Abstract: International audience; The lead-free halide double perovskite Cs2InAgCl6 was recently designed in silico and subsequently synthesized in the lab. This perovskite is a wide-gap semiconductor with a direct band gap and exhibits extraordinary photoluminescence in the visible range upon Na doping. The light emission properties of Cs2InAgCl6 have successfully been exploited to fabricate stable single-emitter-based white-light LEDs with near unity quantum efficiency. An intriguing puzzle in the photophysics of this compound is that the onset of optical absorption is around 3 eV, but the luminescence peak is found around 2 eV. As a first step toward elucidating this mismatch and clarifying the atomic-scale mechanisms underpinning the observed luminescence, here, we report a detailed investigation of the quasiparticle band structure of Cs2InAgCl6 as well as the phonon-induced renormalization of the band structure. We perform calculations of bang gaps and effective masses using the GW method, and we calculate the phonon-induced band structure renormalization using the special displacement method. We find that GW calculations are rather sensitive to the functional used in the density functional theory calculations and that self-consistency on the eigenvalues is necessary to achieve quantitative agreement with experiments. Our most accurate band gap at room temperature is in the range of 3.1-3.2 eV and includes a phonon-induced gap renormalization of 0.2 eV. By computing the phonon-induced mass enhancement, we find that the electron carriers are in the weak polaronic coupling regime, while hole carriers are in the intermediate coupling regime as a result of the localized and directional nature of the Ag e(g) 4d states at the valence band top.
Published: 2021

4. Sustaining Performance While Reducing Energy Consumption: A Control Theory Approach

Author: Raphaël Bleuse, Eric Rutten, Valentin Reis, Sophie Cerf, Swann Perarnau, Control for Autonomic computing systems (CTRL-A ), Inria Grenoble - Rhône-Alpes, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Laboratoire d'Informatique de Grenoble (LIG), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), Argonne National Laboratory [Lemont] (ANL), Experiments presented in this paper were carried out using the Grid'5000 testbed, supported by a scientific interest group hosted by Inria and including CNRS, RENATER and several Universities as well as other organizations (see https://www.grid5000.fr)., Argonne National Laboratory's work was supported by the U.S. Department of Energy, Office of Science, Advanced Scientific Computer Research, under Contract DE-AC02-06CH11357. This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration., This research is partially supported by the NCSA-Inria-ANL-BSC-JSC-Riken-UTK Joint-Laboratory for Extreme Scale Computing (JLESC, https://jlesc.github.io/)., Grid'5000, GRID5000, JLESC - Joint Laboratory for Extreme Scale Computing, and JLESC
Subjects: FOS: Computer and information sciences, 010302 applied physics, Computer science, Node (networking), Power regulation, 02 engineering and technology, Energy consumption, 01 natural sciences, 020202 computer hardware & architecture, Resource (project management), Computer Science - Distributed, Parallel, and Cluster Computing, Control theory, 0103 physical sciences, Dynamic demand, HPC, 0202 electrical engineering, electronic engineering, information engineering, Benchmark (computing), [INFO.INFO-SY]Computer Science [cs]/Systems and Control [cs.SY], Resource management, Distributed, Parallel, and Cluster Computing (cs.DC), [INFO.INFO-DC]Computer Science [cs]/Distributed, Parallel, and Cluster Computing [cs.DC], Performance per watt
Abstract: Production high-performance computing systems continue to grow in complexity and size. As applications struggle to make use of increasingly heterogeneous compute nodes, maintaining high efficiency (performance per watt) for the whole platform becomes a challenge. Alongside the growing complexity of scientific workloads, this extreme heterogeneity is also an opportunity: as applications dynamically undergo variations in workload, due to phases or data/compute movement between devices, one can dynamically adjust power across compute elements to save energy without impacting performance. With an aim toward an autonomous and dynamic power management strategy for current and future HPC architectures, this paper explores the use of control theory for the design of a dynamic power regulation method. Structured as a feedback loop, our approach-which is novel in computing resource management-consists of periodically monitoring application progress and choosing at runtime a suitable power cap for processors. Thanks to a preliminary offline identification process, we derive a model of the dynamics of the system and a proportional-integral (PI) controller. We evaluate our approach on top of an existing resource management framework, the Argo Node Resource Manager, deployed on several clusters of Grid'5000, using a standard memory-bound HPC benchmark., The datasets and code generated and analyzed during the current studyare available in the Figshare repository: https://doi.org/10.6084/m9.figshare.14754468[5]
Published: 2021

5. Effect of Controlled Artificial Disorder on the Magnetic Properties of EuFe2(As1−xPx)2 Ferromagnetic Superconductor

Author: Tsuyoshi Tamegai, Kyuil Cho, Makariy A. Tanatar, Marcin Konczykowski, Daniele Torsello, Ivan Veshchunov, Gianluca Ghigo, Sunil Ghimire, Ruslan Prozorov, Ames Laboratory [Ames, USA], Iowa State University (ISU)-U.S. Department of Energy [Washington] (DOE), Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Politecnico di Torino = Polytechnic of Turin (Polito), Moscow Institute of Physics and Technology [Moscow] (MIPT), Department of Applied Physics, The University of Tokyo, The University of Tokyo (UTokyo), Department of Applied Science and Technology [Politecnico di Torino] (DISAT), Istituto Nazionale di Fisica Nucleare, Sezione di Torino (INFN, Sezione di Torino), Istituto Nazionale di Fisica Nucleare (INFN), The Ames Laboratory (Ameslab), Iowa State University (ISU)-U.S. Department of Energy, Department of Physics and Astronomy [Ames, Iowa], Iowa State University (ISU), and the EMIR SIRIUS team
Subjects: Technology, Materials science, Proton, tunnel diode resonator (TDR), iron-based superconductors (IBS), FOS: Physical sciences, 02 engineering and technology, Electron, 01 natural sciences, Article, Superconductivity (cond-mat.supr-con), 0103 physical sciences, General Materials Science, Irradiation, 010306 general physics, tunnel diode resonator (TDR, Superconductivity, Microscopy, QC120-168.85, Coplanar waveguide resonator (CPWR), Iron-based superconductors (IBS), Tunnel diode resonator (TDR), Condensed matter physics, Condensed Matter - Superconductivity, QH201-278.5, Engineering (General). Civil engineering (General), 021001 nanoscience & nanotechnology, Ferromagnetic superconductor, TK1-9971, Magnetic field, [PHYS.COND.CM-S]Physics [physics]/Condensed Matter [cond-mat]/Superconductivity [cond-mat.supr-con], Descriptive and experimental mechanics, Ferromagnetism, coplanar waveguide resonator (CPWR), Diamagnetism, Electrical engineering. Electronics. Nuclear engineering, TA1-2040, 0210 nano-technology
Abstract: Static (DC) and dynamic (AC, at 14 MHz and 8 GHz) magnetic susceptibilities of single crystals of a ferromagnetic superconductor, EuFe2(As1−xPx)2 (x = 0.23), were measured in pristine state and after different doses of 2.5 MeV electron or 3.5 MeV proton irradiation. The superconducting transition temperature, Tc(H), shows an extraordinarily large decrease. It starts at Tc(H=0)≈24K in the pristine sample for both AC and DC measurements, but moves to almost half of that value after moderate irradiation dose. Remarkably, after the irradiation not only Tc moves significantly below the FM transition, its values differ drastically for measurements at different frequencies, ≈16 K in AC measurements and ≈12 K in a DC regime. We attribute such a large difference in Tc to the appearance of the spontaneous internal magnetic field below the FM transition, so that the superconductivity develops directly into the mixed spontaneous vortex-antivortex state where the onset of diamagnetism is known to be frequency-dependent. We also examined the response to the applied DC magnetic fields and studied the annealing of irradiated samples, which almost completely restores the superconducting transition. Overall, our results suggest that in EuFe2(As1−xPx)2 superconductivity is affected by local-moment ferromagnetism mostly via the spontaneous internal magnetic fields induced by the FM subsystem. Another mechanism is revealed upon irradiation where magnetic defects created in ordered Eu2+ lattice act as efficient pairbreakers leading to a significant Tc reduction upon irradiation compared to other 122 compounds. On the other hand, the exchange interactions seem to be weakly screened by the superconducting phase leading to a modest increase of Tm (less than 1 K) after the irradiation drives Tc to below Tm. Our results suggest that FM and SC phases coexist microscopically in the same volume.
Published: 2021
Full Text: View/download PDF

6. Removing Cs within a continuous flow set-up by an ionic exchanger material transformable into a final waste form

Author: Eric Dooryhee, Yves Barré, Mícheál P. Moloney, Clément Cabaud, Nicolas Massoni, Agnès Grandjean, Laurent De Windt, Simerjeet K. Gill, Centre de Géosciences (GEOSCIENCES), MINES ParisTech - École nationale supérieure des mines de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), MINES ParisTech - École nationale supérieure des mines de Paris-PSL Research University (PSL), Laboratoire des Procédés Supercritiques et de Décontamination, Commisariat de l'Energie Atomique, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Brookhaven National Laboratory [Upton] (BNL), Stony Brook University [SUNY] (SBU), Brookhaven National Laboratory, CEA-Direction de l'Energie Nucléaire (CEA-DEN), Mines Paris - PSL (École nationale supérieure des mines de Paris), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: Materials science, General Chemical Engineering, Ionic bonding, Nanoparticle, 02 engineering and technology, Thermal treatment, Cs decontamination, 010402 general chemistry, 01 natural sciences, Matrix (chemical analysis), Adsorption, [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry, Densification, Continuous flow, [CHIM]Chemical Sciences, Monolith, ComputingMilieux_MISCELLANEOUS, geography, Aqueous solution, geography.geographical_feature_category, Ionic exchanger, Surfaces and Interfaces, General Chemistry, Human decontamination, 021001 nanoscience & nanotechnology, 6. Clean water, 0104 chemical sciences, Monoliths, Chemical engineering, 0210 nano-technology
Abstract: International audience; Silica monoliths loaded with hexacyanoferrate (HCF) nanoparticles were designed and synthesized to selectively remove Cs+ ions from an aqueous saline solution within a continuous flow set-up. The decontamination and hydrodynamic efficiency of this smart material was compared to other granularly supported HCF. Finally, a thermal treatment was applied to transform the HCF functionalized monolith into a final waste form matrix.
Published: 2019

7. Highly efficient photoelectric effect in halide perovskites for regenerative electron sources

Author: Jared Crochet, Vitaly Pavlenko, Mark A. Hoffbauer, Amanda Neukirch, Sina G. Lewis, Sergei Tretiak, Siraj Sidhik, Jacky Even, Aditya D. Mohite, Jean-Christophe Blancon, Fangze Liu, Nathan A. Moody, Wanyi Nie, Hsinhan Tsai, Mercouri G. Kanatzidis, Pulickel M. Ajayan, Los Alamos National Laboratory (LANL), Rice University [Houston], Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Northwestern University [Evanston], Argonne National Laboratory [Lemont] (ANL), The work at Rice University was supported by ARO STIR project N-mensional interfaces, grant W911NF-19-1-0353. The work at Los Alamos National Laboratory (LANL) was supported by the LANL Laboratory Directed Research and Development Funds (LDRD) program. This work was done in part at the Center for Nonlinear Studies (CNLS) and the Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy and Office of Basic Energy Sciences user facility, at LANL. This research used resources provided by the LANL Institutional Computing Program. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy (Contract No. 89233218NCA000001). J.E. acknowledges the financial support from the Institut Universitaire de France. Work at Northwestern was supported by the U.S. Department of Energy, Office of Science (Grant No. SC0012541, structure characterization)., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials for devices, Photomultiplier, Materials science, Band gap, Science, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Article, General Biochemistry, Genetics and Molecular Biology, Night vision, [CHIM]Chemical Sciences, Thin film, [PHYS]Physics [physics], Multidisciplinary, business.industry, Electronics, photonics and device physics, General Chemistry, Photoelectric effect, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Semiconductor, Semiconductors, Optoelectronics, Quantum efficiency, Vacuum level, 0210 nano-technology, business
Abstract: Electron sources are a critical component in a wide range of applications such as electron-beam accelerator facilities, photomultipliers, and image intensifiers for night vision. We report efficient, regenerative and low-cost electron sources based on solution-processed halide perovskites thin films when they are excited with light with energy equal to or above their bandgap. We measure a quantum efficiency up to 2.2% and a lifetime of more than 25 h. Importantly, even after degradation, the electron emission can be completely regenerated to its maximum efficiency by deposition of a monolayer of Cs. The electron emission from halide perovskites can be tuned over the visible and ultraviolet spectrum, and operates at vacuum levels with pressures at least two-orders higher than in state-of-the-art semiconductor electron sources., Electron sources play as important component in a wide range of applications. Here, the authors demonstrate efficient, regenerative, and low-cost electron sources based on solution-processed halide perovskite thin films with quantum efficiency up to 2.2% and a lifetime of more than 25 h.
Published: 2021

8. Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO4 (M = Ce, U)

Author: Thomas Barral, Adel Mesbah, Rodney C. Ewing, Jianming Bai, Vitaliy G. Goncharov, Xiaofeng Guo, Nicolas Clavier, Nicolas Dacheux, Jason Baker, Stéphanie Szenknect, Hongwu Xu, Andrew C. Strzelecki, Paul Estevenon, Artaches Migdisov, Washington State University (WSU), Interfaces de Matériaux en Evolution (LIME), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Earth and Environmental Sciences Division [Los Alamos], Los Alamos National Laboratory (LANL), Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Department of Geological Sciences [Stanford] (GS), Stanford EARTH, Stanford University-Stanford University, Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: actinide geochemistry, Analytical chemistry, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Thermal expansion, Hydrothermal circulation, hydroxylation, Inorganic Chemistry, Metal, chemistry.chemical_compound, Orthosilicate, high temperature structure, confined water, Coffinite, Physical and Theoretical Chemistry, Fourier transform infrared spectroscopy, thermal expansion, coefficients of thermal expansion (CTE), 021001 nanoscience & nanotechnology, Enthalpy of mixing, 0104 chemical sciences, chemistry, visual_art, visual_art.visual_art_medium, 0210 nano-technology, [CHIM.RADIO]Chemical Sciences/Radiochemistry, Solid solution
Abstract: International audience; Orthosilicates adopt the zircon structure-types (I41/amd), consisting of isolated SiO4 tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development and material science. Stetindite (CeSiO4) and coffinite (USiO4) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 °C to ~850 °C. Stetindite maintains its I41/amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a-axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a-axis. Additional in situ high temperature Raman and FTIR spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C, and then thermally decompose into a mixture of UO2 and SiO2. A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high temperature structures of two coffinite-thorite solid solutions, uranothorite (UxTh1-xSiO4), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO4, USiO4, U0.46Th0.54SiO4, and U0.9Th0.1SiO4 were determined to be αV = 4.21 × 10-6 °C-1 , 14.29 × 10-6 °C-1 , 17.21 × 10-6 °C-1 , and 17.23 × 10-6 °C-1 , respectively.
Published: 2021

9. Controlling the Emission Properties of Quantum Rods via Multiscale 3D Ordered Organization

Author: Charlie Gosse, Mircea Cotlet, Christophe Dupuis, Valérie Marchi, Florian Meneau, Oleg Gang, Pascal Panizza, Elsa Mazari-Arrighi, Pascale Even-Hernandez, Thomas Bizien, Cristelle Mériadec, Marie Postic, Franck Artzner, Institut de Physique de Rennes (IPR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Laboratório Nacional de Luz Sìncrotron (LNLS), Centro Nacional de Pesquisa em Energia e Materiais (CNPEM), Laboratoire de photonique et de nanostructures (LPN), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Columbia University [New York], The Agence Nationale de la Recherche (ANR contract No. 16-CE09-0027-02 HYPNAP and contract No. 14-CE08-0004 ARTEMIS) funded this work. We are indebted to the Region Bretagne, the French Direction Generale de l’Armement, and the ANR for the PhD financial supports to T. Bizien, M. Postic, and E. Mazari-Arrighi. We also acknowledge Université de Rennes for a travel grant to T. Bizien, so as to enable him to perform measurements at the Center for Functional Nanomaterials of the Brookhaven National Laboratory and Rennes Métropoles for equipment support. Oleg Gang was supported by the US Department of Defense, Army Research Office, grant W911NF-19-1-0395. This research used resources of the Center for Functional Nanomaterials, supported by U.S. DOE Office of Science Facilities at Brookhaven National Laboratory under contract No. DE-SC0012704., ANR-16-CE09-0027,HYBNAP,UNE PLATEFORME NANOPLASMONIQUE HYBRIDE EMETTEUR-COLLOÏDE METALLIQUE(2016), ANR-14-CE08-0004,ARTEMIS,Auto-assemblage et Intégration de Métamatériaux par Ingénierie de Protéines Artificielles(2014), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centro Nacional de Pesquisa em Energia e Materiais = Brazilian Center for Research in Energy and Materials (CNPEM), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), and ANR-14-CE19-0004,CROC,Contrôle de la fréquence de recombinaison méiotique pour accélérer l'innovation variétales chez les espèces cultivées polyploïdes(2014)
Subjects: Materials science, genetic structures, Article Subject, 02 engineering and technology, Electron, 010402 general chemistry, 01 natural sciences, T1-995, [CHIM]Chemical Sciences, General Materials Science, Nanoscopic scale, Technology (General), [PHYS]Physics [physics], Scattering, business.industry, 021001 nanoscience & nanotechnology, Emission intensity, Aspect ratio (image), Fluorescence, eye diseases, 0104 chemical sciences, Optoelectronics, sense organs, 0210 nano-technology, Luminescence, Columnar phase, business
Abstract: International audience; A specific organization of optically active nanoscale objects can greatly affect the optical response of a system. Here, we report the controlled modification of the fluorescent emission by the assembly of water-soluble quantum rods (QRs). Our study combines optical, electron microcopy, and X-ray scattering characterizations to reveal a correlation between the self-assembly behavior of QRs into ordered 3D-arrays and the optical properties (luminescence) of formed assemblies, where the observed optical response is highly dependent on the QR aspect ratio. Specifically, shorter, 18 nm long QRs (QR18), exhibiting a well-defined smectic packing, demonstrate an enhancement of the emission intensity accompanied by a red shift and a lifetime reduction. In contrast, 40 nm long QRs (QR40), forming a columnar phase, does not show these optical properties.
Published: 2021
Full Text: View/download PDF

10. hetGP: Heteroskedastic Gaussian Process Modeling and Sequential Design in R

Author: Robert B. Gramacy, Mickaël Binois, Analysis and Control of Unsteady Models for Engineering Sciences (ACUMES), Inria Sophia Antipolis - Méditerranée (CRISAM), Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), Virginia Tech [Blacksburg], The work of MB is supported by the U.S. Department of Energy, Office of Science, Officeof Advanced Scientific Computing Research, under Contract No. DE-AC02-06CH11357.RBG gratefully acknowledges funding from a DOE LAB 17-1697 via subaward from Ar-gonne National Laboratory for SciDAC/DOE Office of Science ASCR and High EnergyPhysics, and partial support from National Science Foundation grants DMS-1849794, DMS-1821258 and DMS-1621746. Many thanks to D. Austin Cole for comments on early draftsand to Gail Pieper for her useful language editing., U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, and National Science Foundation
Subjects: Statistics and Probability, replication, Heteroscedasticity, Computer science, input-dependent noise, level-set estimation, optimization, stochastic kriging, 02 engineering and technology, 01 natural sciences, 010104 statistics & probability, symbols.namesake, Data acquisition, [STAT.ML]Statistics [stat]/Machine Learning [stat.ML], 0202 electrical engineering, electronic engineering, information engineering, 0101 mathematics, Gaussian process, Structure (mathematical logic), Variance (accounting), Replication (computing), 60G15, 62K20, 62L05, Noise, Sequential analysis, symbols, 020201 artificial intelligence & image processing, [MATH.MATH-OC]Mathematics [math]/Optimization and Control [math.OC], Statistics, Probability and Uncertainty, Algorithm, Software
Abstract: An increasing number of time-consuming simulators exhibit a complex noise structure that depends on the inputs. For conducting studies with limited budgets of evaluations, new surrogate methods are required in order to simultaneously model the mean and variance fields. To this end, we present the hetGP package, implementing many recent advances in Gaussian process modeling with input-dependent noise. First, we describe a simple, yet efficient, joint modeling framework that relies on replication for both speed and accuracy. Then we tackle the issue of data acquisition leveraging replication and exploration in a sequential manner for various goals, such as for obtaining a globally accurate model, for optimization, or for contour finding. Reproducible illustrations are provided throughout. U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing ResearchUnited States Department of Energy (DOE) [DE-AC02-06CH11357]; DOE via Argonne National LaboratoryUnited States Department of Energy (DOE) [LAB 17-1697]; National Science FoundationNational Science Foundation (NSF) [DMS-1849794, DMS-1821258, DMS-1621746] Published version The work of MB is supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, under Contract No. DE-AC02-06CH11357. RBG gratefully acknowledges funding from a DOE LAB 17-1697 via subaward from Argonne National Laboratory for SciDAC/DOE Office of Science ASCR and High Energy Physics, and partial support from National Science Foundation grants DMS-1849794, DMS-1821258 and DMS-1621746. Many thanks to D. Austin Cole for comments on early drafts and to Gail Pieper for her useful language editing. Finally, we thank the reviewing team for the helpful suggestions and comments.
Published: 2021

11. Edge States Drive Exciton Dissociation in Ruddlesden-Popper Lead Halide Perovskite Thin Films

Author: Eli D. Kinigstein, Aditya D. Mohite, Hsinhan Tsai, Wanyi Nie, Mercouri G. Kanatzidis, Kevin G. Yager, Jacky Even, Jean-Christophe Blancon, Matthew Y. Sfeir, Kannatassen Appavoo, Columbia University [New York], Los Alamos National Laboratory (LANL), Rice University [Houston], Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), University of Alabama at Birmingham [ Birmingham] (UAB), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Northwestern University [Evanston], City University of New York [New York] (CUNY), Columbia University, Institut Universitaire de France, UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS]Physics [physics], Materials science, Exciton dissociation, General Chemical Engineering, Biomedical Engineering, Halide, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, Chemical physics, [CHIM]Chemical Sciences, General Materials Science, Edge states, Thin film, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS, Perovskite (structure)
Abstract: Efficient photovoltaic cells based on thin films of solution-processed 2D Ruddlesden–Popper hybrid perovskites (RPPs) represent an exciting breakthrough due to their enhanced tunability and chemica...
Published: 2020

12. The Terahertz Dynamics of an Aqueous Nanoparticle Suspension: An Inelastic X-ray Scattering Study

Author: Ferdinando Formisano, Eleonora Guarini, Alessandro Cunsolo, Yong Q. Cai, Ubaldo Bafile, Alessio De Francesco, Luisa Scaccia, Ahmet Alatas, Marco Maccarini, Physics, Università degli Studi di Perugia (UNIPG), Università degli Studi di Macerata = University of Macerata (UNIMC), European Synchrotron Radiation Facility (ESRF), Univ Florence, Dipartimento Fis & Astron, I-50019 Sesto Fiorentino, Italy, CNR, Ist Sistemi Complessi, I-50019 Sesto Fiorentino, Italy, Systèmes Nanobiotechnologiques et Biomimétiques (TIMC-IMAG-SyNaBi), Techniques de l'Ingénierie Médicale et de la Complexité - Informatique, Mathématiques et Applications Grenoble - UMR 5525 (TIMC-IMAG), VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), National Synchrotron Light Source II, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: Materials science, Terahertz radiation, Wave propagation, General Chemical Engineering, Bayesian inference, Nanoparticle, Advanced Photon Source, 02 engineering and technology, inelastic neutron scattering, 01 natural sciences, Molecular physics, Article, Inelastic neutron scattering, lcsh:Chemistry, 0103 physical sciences, General Materials Science, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, Suspension (vehicle), ComputingMilieux_MISCELLANEOUS, Aqueous solution, Inelastic X-ray scattering, Model choice, Nanoparticles, Phonon propagation, Scattering, inelastic X-ray scattering, phonon propagation, 021001 nanoscience & nanotechnology, model choice, lcsh:QD1-999, nanoparticles, 0210 nano-technology
Abstract: International audience; We used the high-resolution Inelastic X-ray Scattering beamline of the Advanced Photon Source at Argonne National Laboratory to measure the terahertz spectrum of pure water and a dilute aqueous suspension of 15 nm diameter spherical Au nanoparticles (Au-NPs). We observe that, despite their sparse volume concentration of about 0.5%, the immersed NPs strongly influence the collective molecular dynamics of the hosting liquid. We investigate this effect through a Bayesian inference analysis of the spectral lineshape, which elucidates how terahertz transport properties of water change upon Au-NP immersion. In particular, we observe a nearly complete disappearance of the longitudinal acoustic mode and a mildly decreased ability to support shear wave propagation.
Published: 2020

13. High-Temperature Thermodynamics of Cerium Silicates, A-Ce2Si2O7 , and Ce4.67(SiO4)3O

Author: Andrew C. Strzelecki, Di Wu, Stéphanie Szenknect, Nicolas Dacheux, Xiaofeng Guo, Adel Mesbah, Kyle W. Kriegsman, John S. McCloy, Vitaliy G. Goncharov, Jianming Bai, Paul Estevenon, Washington State University (WSU), Interfaces de Matériaux en Evolution (LIME), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Département de recherche sur les procédés pour la mine et le recyclage du combustible (DMRC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: Atmospheric Science, Thermogravimetric analysis, Materials science, Analytical chemistry, enthalpy of formation, rare earth minerals, chemistry.chemical_element, 02 engineering and technology, Calorimetry, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Thermal expansion, thermodynamics, Differential scanning calorimetry, Geochemistry and Petrology, cerium oxyapatite, ceramic waste forms, Rietveld refinement, Thermal decomposition, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Standard enthalpy of formation, 0104 chemical sciences, environmental barrier coatings, Cerium, cerium sorosilicate, chemistry, 13. Climate action, Space and Planetary Science, lanthanide geochemistry, 0210 nano-technology, thermal barrier coating
Abstract: International audience; Lanthanide disilicates and oxyapatites have potential roles in high-temperature applications as thermal (TBC) and environmental barrier coatings (EBC) or possible alteration phases in geological nuclear waste repositories. However, those Ce3+-bearing silicates have only been limitedly studied. In this work, we performed detailed structural and thermodynamic investigations on A-Ce2Si2O7 (tetragonal, P41) and Ce4.67(SiO4)3O (hexagonal, P63/m). The high-temperature structural behaviors and coefficients of thermal expansion were determined by in situ high-temperature synchrotron X-ray diffraction (HT-XRD) implemented with Rietveld analysis and thermogravimetric analysis coupled with differential scanning calorimetry (TGA-DSC). A-Ce2Si2O7 was found to be stable in N2 and air up to ∼1483 K with an isotropic thermal expansion along the a- and c-axes (αa = 12.3 × 10–6 K–1 and αc= 12.4 × 10–6 K–1). Ce4.67(SiO4)3O had a slow partial oxidation between 533 and 873 K to a new nonstoichiometric phase Ce3+1.67-xCe4+xCe3+3(SiO4)3O1+0.5x, followed by a thermal decomposition to CeO2 and SiO2 at ∼1000 K in air. By using high temperature oxide melt solution calorimetry at 973 K with lead borate as the solvent, the standard enthalpy of formation was determined for A-Ce2Si2O7 (−3825.1 ± 6.0 kJ/mol) and Ce4.67(SiO4)3O (−7391.3 ± 9.5 kJ/mol). These thermodynamic parameters were compared with those of CeO2, CeSiO4, and other silicate oxyapatites for examining their chemical stability in high-temperature environments relevant for aeronautical applications, mineral formation, and nuclear fuel cycle
Published: 2020

14. Visible-Light-Initiated Free-Radical Polymerization by Homomolecular Triplet-Triplet Annihilation

Author: Nancy Awwad, Evgeny O. Danilov, Anh Thy Bui, Felix N. Castellano, North Carolina State University [Raleigh] (NC State), University of North Carolina System (UNC), BioLEC, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences United States Department of Energy (DOE) [DE-SC0019370], U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences United States Department of Energy (DOE) [DE-SC0011979], Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Quenching (fluorescence), Materials science, General Chemical Engineering, Biochemistry (medical), Radical polymerization, Photoredox catalysis, 02 engineering and technology, General Chemistry, Chromophore, 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, 7. Clean energy, Biochemistry, Photon upconversion, 0104 chemical sciences, Electron transfer, Polymerization, Materials Chemistry, Ultraviolet light, Environmental Chemistry, [CHIM]Chemical Sciences, 0210 nano-technology
Abstract: International audience; Polymerization reactions initiated by ultraviolet light are ubiquitous in scores of industrial applications but would markedly benefit from visible-light activation to overcome stability, energy consumption, light penetration, and sample geometry limitations The current work lever-ages visible-light-driven homomolecular triplet-triplet annihilation (TTA) in zinc(II) meso-tetraphenylporphyrin (ZnTPP) to initiate facile free-radical polymerization in trimethylolpropane triacrylate (TMPTA) and methyl acrylate (MA) monomers through ultrafast electron transfer quenching. Selective Q-band (S-1) excitation of ZnTPP in the green or yellow sensitizes TTA occurring between two (ZnTPP)-Zn-3* energized chromophores, ultimately generating the highly reducing S-2 excited state on one ZnTPP molecule (E-red = 2.13 V versus saturated calomel electrode, SCE). Subsequently, this S-2 state engages in electron transfer with TMPTA or MA, thereby initiating the radical polymerization process. Bimolecular electron transfer was confirmed through optically gated fluorescence upconversion. FT-IR and EPR spin-trapping experiments verified visible-light-initiated polymerization leading to the formation of well-defined macro- and microscopic objects.
Published: 2020

15. Controlling superstructural ordering in the clathrate-I Ba8M16P30(M = Cu, Zn) through the formation of metal–metal bonds

Author: Oleg I. Lebedev, Kirill Kovnir, P. S. Whitfield, Juli-Anna Dolyniuk, Kathleen Lee, University of California [Davis] (UC Davis), University of California, Chemical and Engineering Materials Division [Oak Ridge], Oak Ridge National Laboratory [Oak Ridge] (ORNL), UT-Battelle, LLC-UT-Battelle, LLC, Laboratoire de cristallographie et sciences des matériaux (CRISMAT), École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC), U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0008931], DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357], U.S. Department of Energy [DE-AC05-00OR22725], University of California (UC), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Clathrate hydrate, Pair distribution function, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, General Chemistry, Crystal structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Metal, Crystallography, Electron diffraction, visual_art, Chemical Sciences, [CHIM.CRIS]Chemical Sciences/Cristallography, visual_art.visual_art_medium, [CHIM]Chemical Sciences, Orthorhombic crystal system, 0210 nano-technology, Superstructure (condensed matter), Single crystal
Abstract: International audience; Order-disorder-order phase transitions in the clathrate-I Ba8Cu16P30 were induced and controlled by aliovalent substitutions of Zn into the framework. Unaltered Ba8Cu16P30 crystallizes in an ordered orthorhombic (Pbcn) clathrate-I superstructure that maintains complete segregation of metal and phosphorus atoms over 23 different crystallographic positions in the clathrate framework. The driving force for the formation of this Pbcn superstructure is the avoidance of Cu-Cu bonds. This superstructure is preserved upon aliovalent substitution of Zn for Cu in Ba8Cu16-xZnxP30 with 0 < x < 1.6 (10% Zn/M-total), but vanishes at greater substitution concentrations. Higher Zn concentrations (up to 35% Zn/M-total) resulted in the additional substitution of Zn for P in Ba8M16+yP30 -y (M = Cu, Zn) with 0
Published: 2017

16. Enhanced Open-Circuit Voltage of Wide-Bandgap Perovskite Photovoltaics by Using Alloyed (FA1–xCsx)Pb(I1–xBrx)3 Quantum Dots

Author: Timothy D. Siegler, Joseph M. Luther, Abhijit Hazarika, Qian Zhao, Andrew J. Ferguson, Brian A. Korgel, Mokshin Suri, Marta Vallés-Pelarda, Bryon W. Larson, Michael K. Abney, and This work was authored in part by the National Renewable Energy Laboratory, operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308. The QD synthesis was developed in the Laboratory Directed Research and Development program at NREL. The QD device fabrication acknowledges the Operational Energy Capability Improvement Fund of the Department of Defense. Time-resolved characterization at NREL was funded by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Office. Funding for the work at The University of Texas was provided by the Robert A. Welch Foundation (F-1464) and the National Science Foundation through the Industry/University Cooperative Research Center (IUCRC) for Next Generation Photovoltaics (IIP-1540028 and IIP-1822206). M.S. would like to acknowledge the U.S. DOE, Office of Science, Office of Workforce Development for Teachers and Scientists, Science Undergraduate Laboratory Internship (SULI) Program for funding in 2017 and 2018. Q.Z. acknowledges fellowship support from the China Scholarship Council and Natural Science of Foundation China (21576140). M.V.-P. acknowledges Universitat Jaume I (UJI) through the FPI Fellowship Program (PREDOC/2017/40) and (E-2018-14) within the framework of Action 2 of the Mobility Program for Research Staff under the 2018 Research Promotion Plan. T.D.S. acknowledges United States government support under and awarded by the DoD, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. The views expressed in the article do not necessarily represent the views of the DOE or the U.S. Government.
Subjects: Materials science, Band gap, alloying, perovskites, Energy Engineering and Power Technology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Photovoltaics, Materials Chemistry, Perovskite (structure), electrical conductivity, Renewable Energy, Sustainability and the Environment, Open-circuit voltage, business.industry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, photovoltaics, Fuel Technology, Formamidinium, Chemistry (miscellaneous), Quantum dot, solar cells, Optoelectronics, 0210 nano-technology, business
Abstract: We report a detailed study on APbX3 (A=Formamidinium (FA+), Cs+; X=I-, Br-) perovskite quantum dots (PQDs) with combined A- and X-site alloying that exhibit, both, a wide bandgap and high open circuit voltage (Voc) for the application of a potential top cell in tandem junction photovoltaic (PV) devices. The nanocrystal alloying affords control over the optical bandgap and is readily achieved by solution-phase cation and anion exchange between previously synthesized FAPbI3 and CsPbBr3 PQDs. Increasing only the Br- content of the PQDs widens the bandgap but results in shorter carrier lifetimes and associated Voc losses in devices. These deleterious effects can be mitigated by replacing Cs+ with FA+, resulting in wide bandgap PQD absorbers with improved charge-carrier mobility and PVs with higher Voc. Although further device optimization is required, these results demonstrate the potential of FA1–xCsx)Pb(I1–xBrx)3 PQDs for wide bandgap perovskite PVs with high Voc.
Published: 2019

17. An International Laboratory Comparison Study of Volumetric and Gravimetric Hydrogen Adsorption Measurements

Author: Vitalie Stavila, Rafael Balderas-Xicohténcatl, Mike Veenstra, Mark D. Allendorf, Zeric Hulvey, Katherine E. Hurst, Justin Purewal, Philip A. Parilla, Yuping Yuan, Emilio Napolitano, Hong-Cai Zhou, Laura Espinal, Michel Latroche, M. Sterlin L. Hudson, Thomas Gennett, Jesse Adams, Brent Fultz, Claudia Zlotea, James L. White, Matthew T. Kapelewski, Marek Bielewski, Michael Hirscher, Zachary Perry, Bryce Edwards, Di-Jia Liu, National Renewable Energy Laboratory (NREL), Colorado School of Mines, U.S. Department of Energy [Washington] (DOE), Sandia National Laboratories [Livermore], Sandia National Laboratories - Corporation, Max Planck Institute for Intelligent Systems [Tübingen], Max-Planck-Gesellschaft, Joint Research Centre of the European Commission, California Institute of Technology, W. M. Keck Laboratory, California Institute of Technology (CALTECH), National Institute of Standards and Technology [Gaithersburg] (NIST), Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Argonne National Laboratory [Lemont] (ANL), University of California [Berkeley] (UC Berkeley), University of California (UC), Texas A&M University [College Station], Ford Motor Company, Max Planck Institute for Intelligent Systems, University of California [Berkeley], University of California, U.S. Department of Energy (DOE), and Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Measurement reproducibility, Hydrogen sorption, Materials science, Analytical chemistry, 02 engineering and technology, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Atomic and Molecular Physics, and Optics, Hydrogen adsorption, 0104 chemical sciences, Amorphous solid, Hydrogen storage, Volume (thermodynamics), Comparison study, Gravimetric analysis, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract: In order to determine a material's hydrogen storage potential, capacity measurements must be robust, reproducible, and accurate. Commonly, research reports focus on the gravimetric capacity, and often times the volumetric capacity is not reported. Determining volumetric capacities is not as straight-forward, especially for amorphous materials. This is the first study to compare measurement reproducibility across laboratories for excess and total volumetric hydrogen sorption capacities based on the packing volume. The use of consistent measurement protocols, common analysis, and figure of merits for reporting data in this study, enable the comparison of the results for two different materials. Importantly, the results show good agreement for excess gravimetric capacities amongst the laboratories. Irreproducibility for excess and total volumetric capacities is attributed to real differences in the measured packing volume of the material.
Published: 2019

18. In Situ Study of ABC Triblock Terpolymer Self-Assembly under Solvent Vapor Annealing

Author: Li-Chen Cheng, Caroline A. Ross, Karim Aissou, Sangho Lee, Muhammad Mumtaz, Kevin G. Yager, Center for Functional Nanomaterials, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Laboratoire de Chimie des Polymères Organiques (LCPO), Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC), Institut Européen des membranes (IEM), and Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)
Subjects: Materials science, Polymers and Plastics, Annealing (metallurgy), Organic Chemistry, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Methacrylate, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Solvent vapor, [CHIM.POLY]Chemical Sciences/Polymers, Chemical engineering, Materials Chemistry, Copolymer, [CHIM]Chemical Sciences, Self-assembly, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS, In situ study
Abstract: We investigate the morphological evolution of two linear ABC triblock terpolymers, poly(1,1-dimethylsilacyclobutane-block-styrene-block-methyl methacrylate) (PDMSB-b-PS-b-PMMA or DSM) and poly(1,1-...
Published: 2019

19. Ballistics of self-jumping microdroplets

Author: Atikur Rahman, Pierre Lecointre, Timothée Mouterde, David Quéré, Charles T. Black, Antonio Checco, Christophe Clanet, Laboratoire de Physique Statistique de l'ENS (LPS), Fédération de recherche du Département de physique de l'Ecole Normale Supérieure - ENS Paris (FRDPENS), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Micromegas : Nano-Fluidique, Laboratoire de physique de l'ENS - ENS Paris (LPENS (UMR_8023)), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Université Paris Diderot - Paris 7 (UPD7)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Université Paris Diderot - Paris 7 (UPD7), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Center for Functional Nanomaterials, State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), Laboratoire d'hydrodynamique (LadHyX), École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Physique et mécanique des milieux hétérogenes (UMR 7636) (PMMH), Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP)
Subjects: [PHYS]Physics [physics], Fluid Flow and Transfer Processes, Materials science, media_common.quotation_subject, Computational Mechanics, Ballistics, 02 engineering and technology, Mechanics, 021001 nanoscience & nanotechnology, Inertia, 01 natural sciences, Slow flight, 010305 fluids & plasmas, Physics::Fluid Dynamics, Lift (force), Viscosity, Modeling and Simulation, 0103 physical sciences, Jump, Takeoff, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS, Microscale chemistry, media_common
Abstract: Droplets merging on hydrophobic nanocones jump off, and the takeoff speed is found to be maximum at microscale, below and above which viscosity and inertia, respectively, cap this speed. Microdroplets successively experience strong lift off, slow flight, and smooth landing, which impedes bouncing.
Published: 2019

20. Anionic redox reaction-induced high-capacity and low-strain cathode with suppressed phase transition

Author: Xiao-Qing Yang, Chenglong Zhao, Hong Li, Liquan Chen, Lin Gu, Enyuan Hu, Xiaohui Rong, Xuelong Wang, Xiqian Yu, Qinghua Zhang, Claude Delmas, Fanqi Meng, Xuejie Huang, Yong-Sheng Hu, Yaxiang Lu, Beijing National Laboratory for Condensed Matter Physics and Institute of Physics (IoP/CAS), Chinese Academy of Sciences [Changchun Branch] (CAS), Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences [Beijing] (UCAS), Chemistry Division, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Yangtze River Delta Physics Research Center Co. Ltd, Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), This work was supported by the National Key Technologies R&D Program, China (2016YFB0901500), the National Natural Science Foundation of China (51725206, 51421002, and 51822211), the Strategic Priority Research Program of the Chinese Academy of Sciences (XDA21070500), and Beijing Municipal Science and Technology Commission (Z181100004718008). The Assistant Secretary for Energy Efficiency and Renewable Energy, Vehicle Technology Office of the US Department of Energy (DOE) through the Advanced Battery Materials Research (BMR) Program, including Battery500 Consortium under contract DE-SC0012704. The XAS data were collected at 12BM of the Advanced Photon Source, a US DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357. Powder neutron scattering research was conducted at the NOMAD beamline at ORNL’s Spallation Neutron Source, sponsored by the Scientific User Facilities Division, Office of Basic Sciences, US DOE, under contract no. DE-AC05-00OR22725., U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: Phase transition, 02 engineering and technology, 010402 general chemistry, Redox, 01 natural sciences, Ion, law.invention, Metal, law, Low-strain, Layered oxide, Anionic redox reaction, Strain (chemistry), Chemistry, High capacity, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Cathode, 0104 chemical sciences, General Energy, Chemical engineering, visual_art, visual_art.visual_art_medium, Energy density, 0210 nano-technology, Na-ion battery
Abstract: International audience; Layered metal oxides have attracted widespread attention as cathodes for Na-ion batteries (NIBs) because of easy synthesis, high specific capacity, and high energy density. However, most reported layered oxides suffer from complex phase transitions upon a large amount of Na deintercalation. Here we report a P2-type Na 0.72[Li 0.24Mn 0.76]O 2, exhibiting exceptionally high initial charge capacity of ∼210 mAh/g (0.72 Na) based on a pure anionic redox reaction (ARR). Surprisingly, global P2 structure can be maintained with minimal volume change (1.35%) upon complete removal of Na + ions. This is due to the reduced Coulombic repulsion associated with ARR and consequent suppression of the phase transition as observed in other P2 materials. Here we reveal for the first time that ARR has the functionality of stabilizing the structure, in addition to its role in increasing its already known capacity. This would pave the way for the further improvement of high-energy-density NIBs.
Published: 2019

21. Structural Diversity in White-light Emitting Hybrid Lead Bromide Perovskites

Author: Richard D. Schaller, Claudine Katan, Constantinos C. Stoumpos, Peijun Guo, Jacky Even, Mikael Kepenekian, Lingling Mao, Ido Hadar, Mercouri G. Kanatzidis, Northwestern University [Evanston], Argonne National Laboratory [Lemont] (ANL), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), The Hebrew University of Jerusalem (HUJ), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), This work was supported by the Department of Energy, Office of Science, Basic Energy Sciences, under Grant SC0012541 (synthesis and structural characterization of materials, M.G.K.). This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Raman measurements were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation−Earth Sciences (EAR-1634415). The Raman system acquisition was supported by the NSF MRI proposal (EAR-1531583). DFT calculations were performed at the Institut des Sciences Chimiques de Rennes, which received funding from the Agence Nationale pour la Recherche (TRANSHYPERO project) and the work was granted access to the HPC resources of TGCC/CINES/IDRIS under the allocation 2017-A0010907682 made by GENCI. M. K. acknowledges support from Region Bretagne through Boost'ERC LaHPerOS project. J.E acknowledges the financial support from the Institut Universitaire de France. This work made use of the IMSERC at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF ECCS-1542205), the State of Illinois, and the International Institute for Nanotechnology (IIN)., Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: Diffraction, Band gap, Chemistry, Exciton, Halide, 02 engineering and technology, General Chemistry, Electronic structure, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences, symbols.namesake, Crystallography, Colloid and Surface Chemistry, Octahedron, 13. Climate action, symbols, Density functional theory, 0210 nano-technology, Raman spectroscopy
Abstract: International audience; Hybrid organic-inorganic halide perovskites are under intense investigations because of their astounding physical properties and promises for optoelectronics. Lead bromide and chloride perovskites exhibit intrinsic white-light emission believed to arise from self-trapped excitons (STEs). Here, we report a series of new structurally diverse hybrid lead bromide perovskites that have broad-band emission at room temperature. They feature Pb/Br structures which vary from 1D face-sharing structures to 3D corner- and edge-sharing structures. Through single-crystal X-ray diffraction and low-frequency Raman spectroscopy, we have identified the local distortion level of the octahedral environments of Pb within the structures. The band gaps of these compounds range from 2.92 to 3.50 eV, following the trend of "corner-sharing < edge-sharing < face-sharing". Density functional theory calculations suggest that the electronic structure is highly dependent on the connectivity mode of the PbBr octahedra, where the edge- and corner-sharing 1D structure of (2,6-dmpz)PbBr exhibits more disperse bands and smaller band gap (2.49 eV) than the face-sharing 1D structure of (hep)PbBr (3.10 eV). Using photoemission spectroscopy, we measured the energies of the valence band of these compounds and found them to remain almost constant, while the energy of conduction bands varies. Temperature-dependent PL measurements reveal that the 2D and 3D compounds have narrower PL emission at low temperature (∼5 K), whereas the 1D compounds have both free exciton emission and STE emission. The 1D compound (2,6-dmpz)PbBr has the highest photoluminescence quantum yield of 12%, owing to its unique structure that allows efficient charge carrier relaxation and light emission.
Published: 2018

22. Concept of Lattice Mismatch and Emergence of Surface States in Two-dimensional Hybrid Perovskite Quantum Wells

Author: Sergei Tretiak, Boubacar Traore, Constantinos C. Stoumpos, Claudine Katan, Jacky Even, Jean-Christophe Blancon, Hsinhan Tsai, Laurent Pedesseau, Wanyi Nie, Mikael Kepenekian, Aditya D. Mohite, Mercouri G. Kanatzidis, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Los Alamos National Laboratory (LANL), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Rice University [Houston], Northwestern University [Evanston], The work in France was supported by Agence Nationale pour la Recherche (TRANSHYPERO project) and was granted access to the HPC resources of [TGCC/CINES/IDRIS] under the allocation 2017-A0010907682 made by GENCI. The work at Los Alamos National Laboratory (LANL) was supported by LANL LDRD program (to J-C.B., W.N., S.T., and A.D.M.) and was partially performed at the Center for Nonlinear Studies. The work was conducted, in part, at the Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy, Office of Science user facility. Work at Northwestern University was supported by grant SC0012541 from the U.S. Department of Energy, Office of Science. C.C.S. and M.G.K. acknowledge the support under ONR Grant N00014-17-1-2231., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Exciton, Bioengineering, 02 engineering and technology, Electronic structure, 010402 general chemistry, 01 natural sciences, Condensed Matter::Materials Science, General Materials Science, surface states, Quantum well, density functional theory, Perovskite (structure), Surface states, exciton, Condensed matter physics, business.industry, Mechanical Engineering, Heterojunction, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, lattice mismatch, Semiconductor, layered materials, Halide perovskites, Density functional theory, 0210 nano-technology, business
Abstract: International audience; Surface states are ubiquitous to semiconductors and significantly impact the physical properties and, consequently, the performance of optoelectronic devices. Moreover, surface effects are strongly amplified in lower dimensional systems such as quantum wells and nanostructures. Layered halide perovskites (LHPs) are two-dimensional solution-processed natural quantum wells where optoelectronic properties can be tuned by varying the perovskite layer thickness n, i.e., the number of octahedra spanning the layer. They are efficient semiconductors with technologically relevant stability. Here, a generic elastic model and electronic structure modeling are applied to LHPs heterostructures with various layer thickness. We show that the relaxation of the interface strain is triggered by perovskite layers above a critical thickness. This leads to the release of the mechanical energy arising from the lattice mismatch, which nucleates the surface reorganization and may potentially induce the formation of previously observed lower energy edge states. These states, which are absent in three-dimensional perovskites are anticipated to play a crucial role in the design of LHPs for optoelectronic systems.
Published: 2018

23. Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

Author: Aditya D. Mohite, Wanyi Nie, Jacky Even, Jean-Christophe Blancon, Kannatassen Appavoo, Matthew Y. Sfeir, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Los Alamos National Laboratory (LANL), Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Los Alamos National Laboratory, DE-AC52-06NA25396, U.S. Department of Energy, Basic Energy Sciences, National Nuclear Security Administration, Brookhaven National Laboratory, U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: Materials science, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Molecular physics, Momentum, Condensed Matter::Materials Science, Optics, Condensed Matter::Superconductivity, Ultrafast laser spectroscopy, [CHIM]Chemical Sciences, Thin film, Electronic band structure, [PHYS]Physics [physics], business.industry, Degenerate energy levels, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Atomic electron transition, Absorption band, Condensed Matter::Strongly Correlated Electrons, 0210 nano-technology, business, Ultrashort pulse
Abstract: International audience; Connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered CH3NH3+ molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R- and M-point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.
Published: 2017

24. Antifogging abilities of model nanotextures

Author: Atikur Rahman, Stéphane Xavier, Thierry Midavaine, Antonio Checco, David Quéré, Charles T. Black, Timothée Mouterde, Christophe Clanet, Gaëlle Lehoucq, Laboratoire de Physique Statistique de l'ENS (LPS), Fédération de recherche du Département de physique de l'Ecole Normale Supérieure - ENS Paris (FRDPENS), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Thales Research and Technology [Palaiseau], THALES, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Center for Functional Nanomaterials, State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), Laboratoire d'hydrodynamique (LadHyX), École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Physique et mécanique des milieux hétérogenes (UMR 7636) (PMMH), Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP)
Subjects: Materials science, Mechanical Engineering, [SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment, Light reflectance, Nanotechnology, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Texture (geology), 0104 chemical sciences, law.invention, Broad spectrum, [SPI]Engineering Sciences [physics], Anti-reflective coating, Mechanics of Materials, law, General Materials Science, 0210 nano-technology, Scaling, ComputingMilieux_MISCELLANEOUS
Abstract: Nanometre-scale features with special shapes impart a broad spectrum of unique properties to the surface of insects. These properties are essential for the animal's survival, and include the low light reflectance of moth eyes, the oil repellency of springtail carapaces and the ultra-adhesive nature of palmtree bugs. Antireflective mosquito eyes and cicada wings are also known to exhibit some antifogging and self-cleaning properties. In all cases, the combination of small feature size and optimal shape provides exceptional surface properties. In this work, we investigate the underlying antifogging mechanism in model materials designed to mimic natural systems, and explain the importance of the texture's feature size and shape. While exposure to fog strongly compromises the water-repellency of hydrophobic structures, this failure can be minimized by scaling the texture down to nanosize. This undesired effect even becomes non-measurable if the hydrophobic surface consists of nanocones, which generate antifogging efficiency close to unity and water departure of droplets smaller than 2 μm.
Published: 2017

25. Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites

Author: Costas C. Stoumpos, Pulickel M. Ajayan, Mikael Kepenekian, Claudine Katan, Hsinhan Tsai, Laurent Pedesseau, Sergei Tretiak, Chan Myae Myae Soe, Aditya D. Mohite, John Jared Crochet, Jacky Even, Jean-Christophe Blancon, Wanyi Nie, Mercouri G. Kanatzidis, Matthew Y. Sfeir, Kannatassen Appavoo, Los Alamos National Laboratory (LANL), Northwestern University [Evanston], Rice University [Houston], Institut des Fonctions Optiques pour les Technologies de l'informatiON (Institut FOTON), École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), The work in France was supported by Cellule Energie du CNRS (SOLHYBTRANS Project) and University of Rennes 1 (Action Incitative, Défis Scientifique Emergents 2015)., CINT/LANL contract DE-AC52-06NA25396, SOLHYBTRANS, Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: [PHYS]Physics [physics], Multidisciplinary, Condensed matter physics, Chemistry, Band gap, Exciton, 02 engineering and technology, Electronic structure, Electron, 010402 general chemistry, 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter::Materials Science, [SPI]Engineering Sciences [physics], [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Coulomb, [SPI.OPTI]Engineering Sciences [physics]/Optics / Photonic, Thin film, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 0210 nano-technology, Quantum well, Perovskite (structure)
Abstract: How perovskites have the edge Two-dimensional Ruddlesden-Popper perovskites form quantum wells by sandwiching inorganic-organic perovskite layers used in photovoltaic devices between organic layers. Blancon et al. show that if the perovskite layer is more than two unit cells thick, photogenerated excitons undergo an unusual but highly efficient process for creating free carriers that can be harvested in photovoltaic devices (see the Perspective by Bakr and Mohammed). Lower-energy local states at the edges of the perovskite layer facilitate dissociation into electrons and holes that are well protected from recombination. Science , this issue p. 1288 ; see also p. 1260
Published: 2017

26. Crystal electric field excitations in the quasicrystal approximant TbCd 6 studied by inelastic neutron scattering

Author: Pinaki Das, M. de Boissieu, Alan I. Goldman, Takanobu Hiroto, Paul C. Canfield, Sergey L. Bud'ko, Rebecca Flint, Tai Kong, P.-F. Lory, Andreas Kreyssig, Science et Ingénierie des Matériaux et Procédés (SIMaP ), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Tokyo University Sci. Dept. Sci. & Technol., The University of Tokyo (UTokyo), The Ames Laboratory (Ameslab), Iowa State University (ISU)-U.S. Department of Energy, Ames Laboratory [Ames, USA], and Iowa State University (ISU)-U.S. Department of Energy [Washington] (DOE)
Subjects: Physics, Quasielastic scattering, Condensed matter physics, Inverse, 02 engineering and technology, Neutron scattering, Inelastic scattering, 021001 nanoscience & nanotechnology, 01 natural sciences, Inelastic neutron scattering, Paramagnetism, Magnetization, 0103 physical sciences, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 010306 general physics, 0210 nano-technology, Intensity (heat transfer), ComputingMilieux_MISCELLANEOUS
Abstract: We have performed inelastic neutron scattering measurements on powder samples of the quasicrystal approximant, ${\mathrm{TbCd}}_{6}$, grown using isotopically enriched $^{112}\mathrm{Cd}$. Both quasielastic scattering and distinct inelastic excitations were observed below 3 meV. The intensity of the quasielastic scattering measured in the paramagnetic phase diverges as ${T}_{\mathrm{N}}\ensuremath{\sim}22$ K is approached from above. The inelastic excitations, and their evolution with temperature, are well characterized by the leading term, ${B}_{2}^{0}{O}_{2}^{0}$, of the crystal electric field (CEF) level scheme for local pentagonal symmetry for the rare-earth ions [S. Jazbec et al., Phys. Rev. B 93, 054208 (2016)] indicating that the Tb moment is directed primarily along the unique local pseudofivefold axis of the Tsai-type clusters. We also find good agreement between the inverse susceptibility determined from magnetization measurements using a magnetically diluted ${\mathrm{Tb}}_{0.05}{\mathrm{Y}}_{0.95}{\mathrm{Cd}}_{6}$ sample and that calculated using the CEF level scheme determined from the neutron measurements.
Published: 2017

27. Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods

Author: Hermann Stoll, Claude Monney, Jochen Geck, Alexander O. Mitrushchenkov, Nikolay A. Bogdanov, Roberto Kraus, Thorsten Schmitt, Liviu Hozoi, Valentina Bisogni, Jeroen van den Brink, Ke-Jin Zhou, Max Planck Institute for Solid State Research, Max-Planck-Gesellschaft, Leibniz Institute for Solid State and Materials Research (IFW Dresden), Leibniz Association, Brookhaven National Laboratory Mational Synchrotron Light Source (BNL NSLS), Brookhaven National Laboratory, The Swiss Light Source (SLS) (SLS-PSI), Paul Scherrer Institute (PSI), Physikalisch-Chemisches Institut [Zürich], Universität Zürich [Zürich] (UZH), STFC, ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, STFC, ISIS Facility, University of Salzburg, Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Universität Stuttgart [Stuttgart], Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Universität Zürich [Zürich] = University of Zurich (UZH), ISIS Neutron and Muon Source (ISIS), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC)-Science and Technology Facilities Council (STFC), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: ab initio computational methods, Ab initio, FOS: Physical sciences, 02 engineering and technology, core-hole potential, 01 natural sciences, Molecular physics, Spectral line, Ion, Condensed Matter - Strongly Correlated Electrons, 0103 physical sciences, General Materials Science, Cuprate, 010306 general physics, Wave function, resonant inelastic x-ray scattering (RIXS), Physics, Strongly Correlated Electrons (cond-mat.str-el), Scattering, transition-metal oxides, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Polarization (waves), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Relaxation (physics), 0210 nano-technology
Abstract: International audience; In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d9 cuprate Li2CuO2, for which we determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex dn electronic structures of group VI B to VIII B correlated oxide compounds.
Published: 2017

28. High-efficiency thermoelectric Ba8Cu14Ge6P26 bridging the gap between tetrel-based and tetrel-free clathrates

Author: Jian Wang, Juli-Anna Dolyniuk, Kirill Kovnir, Kathleen Lee, Oleg I. Lebedev, Sabah K. Bux, Peter Klavins, Department of Chemistry [Ames, Iowa], Iowa State University (ISU), University of California [Davis] (UC Davis), University of California (UC), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Jet Propulsion Laboratory (JPL), NASA-California Institute of Technology (CALTECH), U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE-SC0008931], NASA Science Missions Directorate's Radioisotope Power Systems Thermoelectric Technology Development Project, U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357], Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, University of California, École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC), and California Institute of Technology (CALTECH)-NASA
Subjects: Diffraction, Pair distribution function, 02 engineering and technology, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Thermoelectric materials, 01 natural sciences, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, Electron diffraction, Congruent melting, Chemical physics, Thermoelectric effect, Scanning transmission electron microscopy, Chemical Sciences, [CHIM.CRIS]Chemical Sciences/Cristallography, [CHIM]Chemical Sciences, 0210 nano-technology, Single crystal
Abstract: International audience; A new type-I clathrate, Ba8Cu14Ge6P26, was synthesized by solid-state methods as a polycrystalline powder and grown as a cm-sized single crystal via the vertical Bridgman method. Single-crystal and powder X-ray diffraction show that Ba8Cu14Ge6P26 crystallizes in the cubic space group Pm (3) over barn (no. 223). Ba8Cu14Ge6P26 is the first representative of anionic clathrates whose framework is composed of three atom types of very different chemical natures a transition metal, tetrel element, and pnicogen. Uniform distribution of the Cu, Ge, and P atoms over the framework sites and the absence of any superstructural or local ordering in Ba8Cu14Ge6P26 were confirmed by synchrotron X-ray diffraction, electron diffraction and high-angle annular dark field scanning transmission electron microscopy, and neutron and X-ray pair distribution function analyses. Characterization of the transport properties demonstrate that Ba8Cu14Ge6P26 is a p-type semiconductor with an intrinsically low thermal conductivity of 0.72 W m(-1) K-1 at 812 K. The thermoelectric figure of merit, ZT, for a slice of the Bridgman-grown crystal of Ba8Cu14Ge6P26 approaches 0.63 at 812 K due to a high power factor of 5.62 mu W cm(-1) K-2. The thermoelectric efficiency of Ba8Cu14Ge6P26 is on par with the best optimized p-type Ge-based clathrates and outperforms the majority of clathrates in the 700-850 K temperature region, including all tetrel-free clathrates. Ba8Cu14Ge6P26 expands clathrate chemistry by bridging conventional tetrel-based and tetrel-free clathrates. Advanced transport properties, in combination with earth-abundant framework elements and congruent melting make Ba8Cu14Ge6P26 a strong candidate as a novel and efficient thermoelectric material.
Published: 2017

29. Assigned and Unassigned Distance Geometry: Applications to Biological Molecules and Nanostructures

Author: Carlile Lavor, Phillip M. Duxbury, Antonio Mucherino, Douglas Soares Gonçalves, Simon J. L. Billinge, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Department of Applied Physics and Applied Mathematics [New York] (APAM), Columbia University [New York], Michigan State University [East Lansing], Michigan State University System, Universidade Federal de Santa Catarina = Federal University of Santa Catarina [Florianópolis] (UFSC), Instituto de Matemática, Estatística e Computação Científica [Brésil] (IMECC), Universidade Estadual de Campinas (UNICAMP), Analysis-Synthesis Approach for Virtual Human Simulation (MIMETIC), Université de Rennes 2 (UR2), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Inria Rennes – Bretagne Atlantique, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-MEDIA ET INTERACTIONS (IRISA-D6), Institut de Recherche en Informatique et Systèmes Aléatoires (IRISA), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Institut National de Recherche en Informatique et en Automatique (Inria)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes 1 (UR1), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Institut National de Recherche en Informatique et en Automatique (Inria)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche en Informatique et Systèmes Aléatoires (IRISA), Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Universidade Estadual de Campinas = University of Campinas (UNICAMP), Université de Rennes 2 (UR2)-Inria Rennes – Bretagne Atlantique, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Institut National de Recherche en Informatique et en Automatique (Inria)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Institut National de Recherche en Informatique et en Automatique (Inria)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche en Informatique et Systèmes Aléatoires (IRISA), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université de Bretagne Sud (UBS)-École normale supérieure - Rennes (ENS Rennes)-Télécom Bretagne-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)
Subjects: chemistry.chemical_classification, 021103 operations research, Nanostructure, Biomolecule, 0211 other engineering and technologies, 0102 computer and information sciences, 02 engineering and technology, [INFO.INFO-RO]Computer Science [cs]/Operations Research [cs.RO], Management Science and Operations Research, [INFO.INFO-DM]Computer Science [cs]/Discrete Mathematics [cs.DM], Topology, [INFO.INFO-CG]Computer Science [cs]/Computational Geometry [cs.CG], 01 natural sciences, Molecular conformation, Distance geometry, Theoretical Computer Science, Management Information Systems, Graph rigidity, Computational Theory and Mathematics, chemistry, 010201 computation theory & mathematics, Mathematics
Abstract: International audience; Considering geometry based on the concept of distance, the results found by Menger and Blumenthal originated a body of knowledge called distance geometry. This survey covers some recent developments for assigned and unassigned distance geometry and focuses on two main applications: determination of three-dimensional conformations of biological molecules and nanostructures.
Published: 2016

30. Polaron stabilization by cooperative lattice distortion and cation rotations in hybrid perovskite materials

Author: Hsinhan Tsai, Amanda Neukirch, Laurent Pedesseau, Sergei Tretiak, Wanyi Nie, Jacky Even, Matthew Y. Sfeir, Gautam Gupta, Jean-Christophe Blancon, Aditya D. Mohite, Kannatassen Appavoo, Jared Crochet, Claudine Katan, Los Alamos National Laboratory (LANL), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Fonctions Optiques pour les Technologies de l'informatiON (FOTON), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Université européenne de Bretagne - European University of Brittany (UEB)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Télécom Bretagne-Centre National de la Recherche Scientifique (CNRS), The work in France was supported by Cellule Energie du CNRS (SOLHYBTRANS Project) and University of Rennes 1 (Action Incitative, Défis Scientifique Emergents 2015). J.E. work was supported by the Fondation d’entreprises banque Populaire de l’Ouest under Grant PEROPHOT 2015.The work at Los Alamos National Laboratory (LANL) was supported by the LANL LDRD program (A.J.N., A.D.M, G.G., and S.T.). This work was done in part at Center for Nonlinear Studies (CNLS) and the Center for Integrated Nano- technologies CINT), a U.S. Department of Energy and Office of Basic Energy Sciences user facility, at LANL. This research used resources provided by the LANL Institutional Computing Program. LANL is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52- 06NA25396.This research used resources of the Center for Functional Nanomaterials, which is a US DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE- SC0012704., Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Université européenne de Bretagne - European University of Brittany (UEB)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Télécom Bretagne-Centre National de la Recherche Scientifique (CNRS), and even, jacky
Subjects: Materials science, [SPI] Engineering Sciences [physics], Inorganic chemistry, Ionic bonding, Bioengineering, 02 engineering and technology, Electronic structure, 010402 general chemistry, Polaron, 7. Clean energy, 01 natural sciences, [PHYS] Physics [physics], photovoltaic, [SPI]Engineering Sciences [physics], [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, General Materials Science, ComputingMilieux_MISCELLANEOUS, Perovskite (structure), Photocurrent, [PHYS]Physics [physics], polaron, Mechanical Engineering, Charge density, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, cation rotations, Chemical physics, Organic−inorganic perovskite, Density functional theory, Charge carrier, 0210 nano-technology
Abstract: International audience; Solution-processed organometallic perovskites have rapidly developed into a top candidate for the active layer of photovoltaic devices. Despite the remarkable progress associated with perovskite materials, many questions about the fundamental photophysical processes taking place in these devices remain open. High on the list of unexplained phenomena are very modest mobilities despite low charge carrier effective masses. Moreover, experiments elucidate unique degradation of photocurrent affecting stable operation of perovskite solar cells. These puzzles suggest that while ionic hybrid perovskite devices may have efficiencies on par with conventional Si and GaAs devices, they exhibit more complicated charge transport phenomena. Here we report the results from an in-depth computational study of small polaron formation, electronic structure, charge density, and reorganization energies using both periodic boundary conditions and isolated structures. Using the hybrid Density Functional Theory, we found that volumetric strain in a CsPbI3 cluster creates a polaron with binding energy of around 300 meV and 900 meV for holes and electrons, respectively. In the MAPbI3 (MA=CH3NH3) cluster, both volumetric strain and MA reorientation effects lead to larger binding energies at around 600 meV and 1300 meV for holes and electrons, respectively. Such large reorganization energies suggest appearance of small polarons in organometallic perovskite materials. The fact that both volumetric lattice strain and MA molecular rotational degrees of freedom can cooperate to create and stabilize polarons, indicates that in order to mitigate this problem, formamidinium (FA=HC(NH2)2) and cesium (Cs) based crystals and alloys, are potentially better materials for solar cell and other optoelectronic applications.
Published: 2016

31. On fusing recursive traversals of K-d trees

Author: Jinsung Kim, P. Sadayappan, Sriram Krishnamoorthy, Robert W. Harrison, Fabrice Rastello, Louis-Noël Pouchet, Samyam Rajbhandari, Department of Computer Science and Engineering [Colombus], Ohio State University [Columbus] (OSU), Pacific Northwest National Laboratory (PNNL), Compiler Optimization and Run-time Systems (CORSE), Inria Grenoble - Rhône-Alpes, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Laboratoire d'Informatique de Grenoble (LIG ), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: fusion, MADNESS, Source code, Theoretical computer science, Computer science, media_common.quotation_subject, 02 engineering and technology, kd-trees, 01 natural sciences, ACM: D.: Software/D.3: PROGRAMMING LANGUAGES/D.3.4: Processors/D.3.4.6: Optimization, 0103 physical sciences, 0202 electrical engineering, electronic engineering, information engineering, Primitive recursive function, media_common, 010302 applied physics, Loop fusion, Locality Optimization, Program transformation, 020207 software engineering, Recursive tree, Tree traversal, k-d tree, [INFO.INFO-PF]Computer Science [cs]/Performance [cs.PF], Imperative programming, ACM: D.: Software/D.3: PROGRAMMING LANGUAGES/D.3.4: Processors/D.3.4.1: Compilers, data locality, Algorithm
Abstract: International audience; Loop fusion is a key program transformation for data localityoptimization that is implemented in production compilers. Butoptimizing compilers for imperative languages currently cannot exploitfusion opportunities across a set of recursive tree traversalcomputations with producer-consumer relationships. In this paper, wedevelop a compile-time approach to dependence characterization andprogram transformation to enable fusion across recursively specifiedtraversals over k-d trees. We present the FuseT source-to-sourcecode transformation framework to automatically generate fusedcomposite recursive operators from an input program containing asequence of primitive recursive operators. We use our framework toimplement fused operators for MADNESS, Multiresolution AdaptiveNumerical Environment for Scientific Simulation. We show that localityoptimization through fusion can offer significantperformance improvement.
Published: 2016

32. Surface-induced spin state locking of the [Fe(H2B(pz)2)2(bipy)] spin crossover complex

Author: Peter A. Dowben, Ahmad Naim, Jing Liu, Xin Zhang, Jean-François Létard, Patrick Rosa, Guillaume Chastanet, Axel Enders, George E. Sterbinsky, Dario Arena, Sai Mu, Sumit Beniwal, Department of Physics and Astronomy [Lincoln], University of Nebraska [Lincoln], University of Nebraska System-University of Nebraska System, Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Université de Bordeaux (UB), Department of Chemical Engineering, Northeastern University [Boston], Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), he National Science Foundation through the Nebraska MRSEC (DMR-1420645), the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886., and ANR-11-BS08-0006,MultiSelf,Éléments de mémoires multifonctionnels utilisant des connections supramoléculaires auto assemblées(2011)
Subjects: Spin states, Spin transition, molecular magnetism, 02 engineering and technology, Electronic structure, 010402 general chemistry, 01 natural sciences, law.invention, Spin crossover, law, Molecule, General Materials Science, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Fe(II) spin-crossover, Spectroscopy, Condensed matter physics, Chemistry, Bilayer, PACS: 75.30.Wx, 68.37Ef, 68.43Fg, 79.60.Dp, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, spin-crossover, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Condensed Matter::Strongly Correlated Electrons, Scanning tunneling microscope, spin state locking, 0210 nano-technology
Abstract: International audience; Temperature- and coverage-dependent studies of the Au(1 1 1)-supported spin crossover Fe(II) complex (SCO) of the type [Fe(H2B(pz)2)2(bipy)] with a suite of surface-sensitive spectroscopy and microscopy tools show that the substrate inhibits thermally induced transitions of the molecular spin state, so that both high-spin and low-spin states are preserved far beyond the spin transition temperature of free molecules. Scanning tunneling microscopy confirms that [Fe(H2B(pz)2)2(bipy)] grows as ordered, molecular bilayer islands at sub-monolayer coverage and as disordered film at higher coverage. The temperature dependence of the electronic structure suggest that the SCO films exhibit a mixture of spin states at room temperature, but upon cooling below the spin crossover transition the film spin state is best described as a mix of high-spin and low-spin state molecules of a ratio that is constant. This locking of the spin state is most likely the result of a substrate-induced conformational change of the interfacial molecules, but it is estimated that also the intra-atomic electron–electron Coulomb correlation energy, or Hubbard correlation energy U, could be an additional contributing factor.
Published: 2016

33. Revealing the mechanism of passive transport in lipid bilayers via phonon-mediated nanometre-scale density fluctuations

Author: Boris P. Toperverg, Alessandro Cunsolo, Yong Q. Cai, Dmitry Soloviov, Mikhail Zhernenkov, Alexey Bosak, Kirill Zhernenkov, Dima Bolmatov, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Frank Laboratory of Neutron Physics [Dubna] (FLNP), Joint Institute for Nuclear Research (JINR), Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Russia, Magnétisme et Diffusion Neutronique (MDN), Modélisation et Exploration des Matériaux (MEM), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Petersburg Nucl Phys Inst, Gatchina 188300, Russia, Institut Laue-Langevin (ILL), ILL, European Synchrotron Radiation Facility (ESRF), ANR-10-BLAN-0431,MAGFINS,Diffusion des neutrons sous champ magnétique intense(2010), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
Subjects: Materials science, Passive transport, Phonon, Science, [SDV]Life Sciences [q-bio], General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Article, Quantitative Biology::Cell Behavior, Quantitative Biology::Subcellular Processes, Phase (matter), Lipid bilayer, Physics::Biological Physics, Multidisciplinary, Scattering, Bilayer, Transition temperature, General Chemistry, Membrane transport, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemical physics, Biophysics, 0210 nano-technology
Abstract: The passive transport of molecules through a cell membrane relies on thermal motions of the lipids. However, the nature of transmembrane transport and the precise mechanism remain elusive and call for a comprehensive study of phonon excitations. Here we report a high resolution inelastic X-ray scattering study of the in-plane phonon excitations in 1,2-dipalmitoyl-sn-glycero-3-phosphocholine above and below the main transition temperature. In the gel phase, for the first time, we observe low-frequency transverse modes, which exhibit a phonon gap when the lipid transitions into the fluid phase. We argue that the phonon gap signifies the formation of short-lived nanometre-scale lipid clusters and transient pores, which facilitate the passive molecular transport across the bilayer plane. Our findings suggest that the phononic motion of the hydrocarbon tails provides an effective mechanism of passive transport, and illustrate the importance of the collective dynamics of biomembranes., The molecular transport through bio-membranes of cells heavily relies on the dynamics of lipids, but the related mechanism remains unknown. Here, Zhernenkov et al. observe the propagating transverse phonon mode with a finite band gap and suggest its connection to short-lived local lipid clustering.
Published: 2016

34. Wettability of partially suspended graphene

Author: Antonio Checco, Thierry Ondarçuhu, Marc Nuñez, Erik Dujardin, Vincent Thomas, Charles T. Black, Atikur Rahman, Groupe NanoSciences (CEMES-GNS), Centre d'élaboration de matériaux et d'études structurales (CEMES), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Center for Functional Nanomaterials, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Centre National de la Recherche Scientifique - CNRS (FRANCE), and Brookhaven National Laboratory - BNL (USA)
Subjects: Area fraction, Materials science, Matériaux, Model system, Wetting, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Article, law.invention, [SPI.MAT]Engineering Sciences [physics]/Materials, Contact angle, symbols.namesake, law, Multidisciplinary, Graphene, Van der Waals interaction, Substrate (chemistry), 021001 nanoscience & nanotechnology, 0104 chemical sciences, Graphene monolayer, Nanoscience, Chemical engineering, symbols, van der Waals force, 0210 nano-technology, Nanotextured substrates
Abstract: The dependence of the wettability of graphene on the nature of the underlying substrate remains only partially understood. Here, we systematically investigate the role of liquid-substrate interactions on the wettability of graphene by varying the area fraction of suspended graphene from 0 to 95% by means of nanotextured substrates. We find that completely suspended graphene exhibits the highest water contact angle (85° ± 5°) compared to partially suspended or supported graphene, regardless of the hydrophobicity (hydrophilicity) of the substrate. Further, 80% of the long-range water-substrate interactions are screened by the graphene monolayer, the wettability of which is primarily determined by short-range graphene-liquid interactions. By its well-defined chemical and geometrical properties, supported graphene therefore provides a model system to elucidate the relative contribution of short and long range interactions to the macroscopic contact angle.
Published: 2016

35. The high-pressure phase of boron, γ-B28: Disputes and conclusions of 5 years after discovery

Author: Oleksandr O. Kurakevych, Carlo Gatti, Artem R. Oganov, Vladimir L. Solozhenko, Y. Le Godec, Department of Geosciences [Stony Brook], Stony Brook University [The State University of New York] ( SBU ), Department of Physics and Astronomy [Stony Brook], New York Center for Computational Sciences ( NYCCS ), Brookhaven National Laboratory-Stony Brook University [The State University of New York] ( SBU ), Geology Department, Moscow State University, Geology Department, Laboratoire des Sciences des Procédés et des Matériaux ( LSPM ), Université Paris 13 ( UP13 ) -Université Sorbonne Paris Cité ( USPC ) -Institut Galilée-Centre National de la Recherche Scientifique ( CNRS ), CNR ISTM Istituto di Scienze e Tecnologie Molecolari, CNR ISTM, Institut de minéralogie, de physique des matériaux et de cosmochimie ( IMPMC ), Muséum National d'Histoire Naturelle ( MNHN ) -Université Pierre et Marie Curie - Paris 6 ( UPMC ) -Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique ( CNRS ), Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), New York Center for Computational Sciences (NYCCS), Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), Laboratoire des Sciences des Procédés et des Matériaux (LSPM), Centre National de la Recherche Scientifique (CNRS)-Université Sorbonne Paris Cité (USPC)-Institut Galilée-Université Paris 13 (UP13), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Université Paris 13 (UP13)-Institut Galilée-Université Sorbonne Paris Cité (USPC)-Centre National de la Recherche Scientifique (CNRS), CNR ISTM Istituto di Scienze e Tecnologie Molecolar, Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS), and Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Equation of state, Materials science, chemistry.chemical_element, Thermodynamics, 02 engineering and technology, high pressure phase, 01 natural sciences, Inorganic Chemistry, Physics - Chemical Physics, Phase (matter), 0103 physical sciences, General Materials Science, Isostructural, 010306 general physics, Boron, Phase diagram, high-pressure phase, Condensed Matter - Materials Science, high, [ PHYS.COND.CM-GEN ] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], γ B28, 021001 nanoscience & nanotechnology, Hybrid functional, pressure phase, chemistry, Chemical bond, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], gamma-B28, Density functional theory, boron, 0210 nano-technology
Abstract: International audience; --The γ B28 phase is a recently established high pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl type arrangement (B2)δ+(B12)δ- and displays a sig nificant charge transfer δ ~ 0.5-0.6. The discovery of this phase proved to be essential for the understand ing and construction of the phase diagram of boron. It was first experimentally obtained as a pure boron allotrope in early 2004 and its structure was discovered in 2006. This paper reviews recent results and con tentious issues related to the equation of state, hardness, putative isostructural phase transformation at ~40 GPa, and debates on the nature of chemical bonding in this phase. Our analysis confirms that (a) calcula tions based on density functional theory give an accurate description of its equation of state, (b) the reported isostructural phase transformation in γ B28 is an artifact, (c) the best estimate of hardness of this phase is 50 GPa, (d) chemical bonding in this phase has a significant degree of ionicity. Apart from pre senting an overview of the previous results within a consistent view grounded in experiment, thermody namics and quantum mechanics, we present new results on Bader charges in γ B28 using different levels of quantum mechanical theory (GGA, exact exchange, and HSE06 hybrid functional), and show that the earlier conclusion about a significant degree of a partial ionicity in this phase is very robust. An additional insight into the nature of the partial ionicity is obtained from a number of boron structures theoretically constructed in this work.
Published: 2011

36. Inelastic X-ray scattering investigations of lattice dynamics in SmFeAsO1−F superconductors

Author: Mathieu Le Tacon, J. Noffsinger, P. Toulemonde, J. Karpinski, John Hill, T. R. Forrest, A. Palenzona, Ch. Rüegg, A. C. Walters, Michael Krisch, Nikolai D. Zhigadlo, Alexei Bosak, D. F. McMorrow, Max-Planck-Institut für Festkörperforschung, Max-Planck-Gesellschaft, London Centre for Nanotechnology and Department of Physics and Astronomy, University College of London [London] (UCL), Department of Physics [Berkeley], University of California [Berkeley], University of California-University of California, London Centre for Nanotechnology, European Synchrotron Radiation Facility (ESRF), Matériaux, Rayonnements, Structure (MRS), Institut Néel (NEEL), Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS), NR-INFM-LAMIA, Universita degli studi di Genova, Laboratory for Solid State Physics [ETH Zürich], Department of Physics [ETH Zürich] (D-PHYS), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich)- Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Department of Physics [Upton], Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: Angular momentum, Phonon, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Superconductivity (cond-mat.supr-con), Renormalization, Condensed Matter::Materials Science, Condensed Matter - Strongly Correlated Electrons, Condensed Matter::Superconductivity, 0103 physical sciences, Dispersion (optics), General Materials Science, 010306 general physics, Spin (physics), Superconductivity, Physics, Strongly Correlated Electrons (cond-mat.str-el), Condensed matter physics, Scattering, Condensed Matter - Superconductivity, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Coupling (probability), 3. Good health, [PHYS.COND.CM-S]Physics [physics]/Condensed Matter [cond-mat]/Superconductivity [cond-mat.supr-con], Condensed Matter::Strongly Correlated Electrons, 0210 nano-technology
Abstract: We report measurements of the phonon density of states as measured with inelastic x-ray scattering in SmFeAsO$_{1-x}$F$_y$ powders. An unexpected strong renormalization of phonon branches around 23 meV is observed as fluorine is substituted for oxygen. Phonon dispersion measurements on SmFeAsO$_{1-x}$F$_y$ single crystals allow us to identify the 21 meV A$_{1g}$ in-phase (Sm,As) and the 26 meV B$_{1g}$ (Fe,O) modes to be responsible for this renormalization, and may reveal unusual electron-phonon coupling through the spin channel in iron-based superconductors., 4 pages, 3 figures, submitted for SNS2010 conference proceedings
Published: 2011

37. Spin density wave dislocation in chromium probed by coherent X-ray diffraction

Author: V. L.R. Jacques, D. Le Bolloc’h, S. Ravy, C. Giles, F. Livet, S. B. Wilkins, Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique des Solides (LPS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11), Inst Fis Glob Wataghin, Univ. Estadual Campinas, Science et Ingénierie des Matériaux et Procédés (SIMaP), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut de Chimie du CNRS (INC)-Institut National Polytechnique de Grenoble (INPG), Brookhaven, Natl Lab., Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), and Université Joseph Fourier - Grenoble 1 (UJF)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut National Polytechnique de Grenoble (INPG)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Diffraction, Materials science, conduction noise, FOS: Physical sciences, chemistry.chemical_element, 02 engineering and technology, 01 natural sciences, [SPI.MAT]Engineering Sciences [physics]/Materials, Condensed Matter - Strongly Correlated Electrons, Chromium, strain, charge, alloys, generation, harmonics, 0103 physical sciences, Spin density wave, patterns, 010306 general physics, Condensed Matter - Materials Science, Strongly Correlated Electrons (cond-mat.str-el), Condensed matter physics, Magnetic order, scattering, Materials Science (cond-mat.mtrl-sci), transition, dynamics, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Reflection (mathematics), chemistry, X-ray crystallography, Dislocation, 0210 nano-technology
Abstract: We report on the study of a magnetic dislocation in pure chromium. Coherent x-ray diffraction profiles obtained on the incommensurate Spin Density Wave (SDW) reflection are consistent with the presence of a dislocation of the magnetic order, embedded at a few micrometers from the surface of the sample. Beyond the specific case of magnetic dislocations in chromium, this work may open up a new method for the study of magnetic defects embedded in the bulk., Comment: 8 pages, 7 figures
Published: 2009

38. Signature of a polyamorphic transition in the THz spectrum of vitreous GeO2

Author: Filippo Bencivenga, Ho-kwang Mao, Roberto Verbeni, Shibing Wang, Daniele Antonangeli, Yong Q. Cai, C. N. Kodituwakku, Alfred Q. R. Baron, Satoshi Tsutsui, Yan Li, Andrea Battistoni, Alessandro Cunsolo, Dima Bolmatov, National Synchrotron Light Source II, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), American Physical Society, Research Road, Ridge, Department of Geological Sciences [Stanford] (GS), Stanford EARTH, Stanford University-Stanford University, Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), Sincrotrone Trieste, Strada Statale 14 km 163.5, Area Science Park, I-34012 Trieste, Italy, Dipartimento di Fisica, Università degli studi di Trieste = University of Trieste, European Synchrotron Radiation Facility (ESRF), Japan Synchrotron Radiation Research Institute [Hyogo] (JASRI), RIKEN SPring-8 Center [Hyogo] (RIKEN RSC), RIKEN - Institute of Physical and Chemical Research [Japon] (RIKEN), Geophysical Laboratory [Carnegie Institution], Carnegie Institution for Science, Center for High Pressure Science & Technology Advanced Research, Center for High Pressure Science & Technology Advanced Research (HPSTAR), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Università degli studi di Trieste, and Carnegie Institution for Science [Washington]
Subjects: Spectral shape analysis, Materials science, Phonon, Terahertz radiation, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Article, Condensed Matter::Materials Science, Physics - Chemical Physics, 0103 physical sciences, Dispersion (optics), 010306 general physics, Condensed Matter - Statistical Mechanics, Chemical Physics (physics.chem-ph), Range (particle radiation), Condensed Matter - Materials Science, Multidisciplinary, Condensed matter physics, Statistical Mechanics (cond-mat.stat-mech), Scattering, Materials Science (cond-mat.mtrl-sci), Disordered Systems and Neural Networks (cond-mat.dis-nn), Condensed Matter - Disordered Systems and Neural Networks, 021001 nanoscience & nanotechnology, Rutile, [SDU]Sciences of the Universe [physics], 0210 nano-technology, Ambient pressure
Abstract: The THz spectrum of density fluctuations, $S(Q, \omega)$, of vitreous GeO$_2$ at ambient temperature was measured by inelastic x-ray scattering from ambient pressure up to pressures well beyond that of the known $\alpha$-quartz to rutile polyamorphic (PA) transition. We observe significant differences in the spectral shape measured below and above the PA transition, in particular, in the 30-80 meV range. Guided by first-principle lattice dynamics calculations, we interpret the changes in the phonon dispersion as the evolution from a quartz-like to a rutile-like coordination. Notably, such a crossover is accompanied by a cusp-like behavior in the pressure dependence of the elastic response of the system. Overall, the presented results highlight the complex fingerprint of PA phenomena on the high-frequency phonon dispersion., Comment: 18 pages, 5 figures
Published: 2015
Full Text: View/download PDF

39. Liquid crystal mesophases beyond commensurate four-layer periodicity

Author: Ron Pindak, Yuji Sasaki, Kenji Ema, Shun Wang, P. Barois, B. K. McCoy, Z. Q. Liu, Cheng-Cher Huang, LiDong Pan, School of Physics and Astronomy [Minneapolis], University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, Key Laboratory of Artificial Structures and Quantum Control, Shanghai Jiao Tong University [Shanghai], Department of Physics and Astronomy [Baltimore], Johns Hopkins University (JHU), Department of Mathematics, Physics, and Staitistics [Azusa], Azusa Pacific University, Department of Applied Physics, Graduate School of Engineering, The University of Tokyo, Centre de recherches Paul Pascal (CRPP), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Photon Sciences Directorate, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Contract N° DE-AC02-98CH10886, School of Physics and Astronomy, University of Minnesota [Minneapolis], Johns Hopkins University ( JHU ), Department of Physics and Astronomy, St. Cloud State University, Department of Mathematics and Physics, Azusa Pacific University, Centre de recherches Paul Pascal ( CRPP ), Centre National de la Recherche Scientifique ( CNRS ), and Brookhaven National Laboratory
Subjects: Diffraction, Materials science, Theoretical models, 02 engineering and technology, 01 natural sciences, resonant X-ray diffraction, SmC∗, SmC∗d6, [ CHIM.CRIS ] Chemical Sciences/Cristallography, null-transmission ellipsometry, Liquid crystal, Ellipsometry, Phase (matter), Physical phenomena, 0103 physical sciences, [CHIM.CRIS]Chemical Sciences/Cristallography, General Materials Science, 010306 general physics, Mesophase, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, variant phases, Crystallography, Chemical physics, 0210 nano-technology, Ternary operation
Abstract: International audience; For more than one decade, SmC∗d4, SmC∗d3, andSmC∗ A were the only three confirmed commensurate SmC* variant phases with periodicities less than or equal four layers. In 2006, employing ellipsometry and resonant X-ray diffraction (RXRD), our research team first discovered a new liquid crystal mesophase having a six-layer periodicity in one ternary mixture which includes one sulfur-containing compound. From our ellipsometric results, this phase showed antiferroelectric-like optical response. This novel discovery inspired renewed interest to search for liquid crystal mesophases with commensurateperiodicities greater than four layers. Soon after, another mesophase having a six-layer structure and showing a ferrielectric-like dielectric response, instead, was uncovered by RXRD measurements on a different binary mixture which has one bromine-containing compound. Meanwhile mesophases having a 5-, 8-, 12- or 15-layer periodicity were reported. However, numerous questions remain to be addressed associated with these unusual reported phases. Theoretical models giving rise to mesophases with periodicities greater than four layers have been developed; but, to date, none of them haveprovided satisfactory explanations of all the physical phenomena related to the mesophases exhibiting a six-layer structure. Moreover, the question “what is the source of long-range interactions between liquid-like smectic layers, which are responsible for establishing mesophases with long periodicities and mean-field behavior of the smectic-A–smectic-C transition?” remains unanswered for more than three decades.
Published: 2015

40. Antiferromagnetic phase of the gapless semiconductorV3Al

Author: Michelle E. Jamer, Don Heiman, Andrés Saúl, Badih A. Assaf, George E. Sterbinsky, Laura H. Lewis, Dario Arena, Guillaume Radtke, Department of Physics [UMass, Boston], University of Massachusetts [Boston] (UMass Boston), University of Massachusetts System (UMASS)-University of Massachusetts System (UMASS), Photon Sciences Directorate, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Department of Chemical Engineering, Northeastern University [Boston], Department of Civil and Environmental Engineering [Cambridge] (CEE), Massachusetts Institute of Technology (MIT), Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)
Subjects: Materials science, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Condensed Matter::Materials Science, Magnetization, Gapless playback, PACS : 75.50.Pp, 71.15.Mb, 75.25.−j, 75.50.Ee, 0103 physical sciences, Antiferromagnetism, 010306 general physics, [PHYS]Physics [physics], Condensed Matter::Quantum Gases, Condensed Matter - Materials Science, Magnetic moment, Condensed matter physics, Spintronics, Materials Science (cond-mat.mtrl-sci), Magnetic semiconductor, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Magnetic field, Condensed Matter::Strongly Correlated Electrons, Density functional theory, 0210 nano-technology
Abstract: Discovering new antiferromagnetic compounds is at the forefront of developing future spintronic devices without fringing magnetic fields. The antiferromagnetic gapless semiconducting D03 phase of V3Al was successfully synthesized via arc-melting and annealing. The antiferromagnetic properties were established through synchrotron measurements of the atom-specific magnetic moments, where the magnetic dichroism reveals large and oppositely-oriented moments on individual V atoms. Density functional theory calculations confirmed the stability of a type G antiferromagnetism involving only two-third of the V atoms, while the remaining V atoms are nonmagnetic. Magnetization, x-ray diffraction and transport measurements also support the antiferromagnetism. This archetypal gapless semiconductor may be considered as a cornerstone for future spintronic devices containing antiferromagnetic elements., Comment: Accepted to Physics Review B on 02/23/15
Published: 2015

41. Low-voltage organic electronics based on a gate-tunable injection barrier in vertical graphene-organic semiconductor heterostructures

Author: James Hone, Robert A. Barton, Ioannis Kymissis, Chang-Hyun Kim, Htay Hlaing, Fabio Carta, Nicholas Petrone, Chang-Yong Nam, Department of Electrical Engineering, Columbia University [New York], Laboratoire de physique des interfaces et des couches minces [Palaiseau] (LPICM), École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS), Center for Functional Nanomaterials, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), and Department of Mechanical Engineering
Subjects: Materials science, Bioengineering, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, 7. Clean energy, law.invention, [SPI.MAT]Engineering Sciences [physics]/Materials, law, Lab-On-A-Chip Devices, Hardware_INTEGRATEDCIRCUITS, General Materials Science, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Electrodes, Organic electronics, business.industry, Graphene, Mechanical Engineering, Transistor, Heterojunction, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, [SPI.TRON]Engineering Sciences [physics]/Electronics, Organic semiconductor, Semiconductor, Semiconductors, Thin-film transistor, Optoelectronics, Graphite, 0210 nano-technology, business, Low voltage
Abstract: International audience; The vertical integration of graphene with inorganic semiconductors, oxide semiconductors, and newly emerging layered materials has recently been demonstrated as a promising route toward novel electronic and optoelectronic devices. Here, we report organic thin film transistors based on vertical heterojunctions of graphene and organic semiconductors. In these thin heterostructure devices, current modulation is accomplished by tuning of the injection barriers at the semiconductor/graphene interface with the application of a gate voltage. N-channel devices fabricated with a thin layer of C60 show a room temperature on/off ratio >104 and current density of up to 44 mAcm–2. Because of the ultrashort channel intrinsic to the vertical structure, the device is fully operational at a driving voltage of 200 mV. A complementary p-channel device is also investigated, and a logic inverter based on two complementary transistors is demonstrated. The vertical integration of graphene with organic semiconductors via simple, scalable, and low-temperature fabrication processes opens up new opportunities to realize flexible, transparent organic electronic, and optoelectronic devices.
Published: 2015

42. Experimental and modeling study of burning velocities for alkyl aromatic components relevant to diesel fuels

Author: Mehl, M., Herbinet, O., Dirrenberger, P., Bounaceur, R., Glaude, P. -A., Battin-Leclerc, F., Pitz, W. J., Lawrence Livermore National Laboratory (LLNL), Laboratoire Réactions et Génie des Procédés (LRGP), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), and The work performed at Université de Lorraine-CNRS was supported by Saudi Aramco. The modeling work performed at LLNL was supported by U.S. Department of Energy, Office of Vehicle Technologies, and performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The authors thank the program manager Gurpreet Singh for his support.
Subjects: Kinetic modeling, Propyl-benzene, 020209 energy, General Chemical Engineering, Inorganic chemistry, Analytical chemistry, Fraction (chemistry), 02 engineering and technology, 7. Clean energy, Reaction rate, Diesel fuel, chemistry.chemical_compound, 020401 chemical engineering, 0202 electrical engineering, electronic engineering, information engineering, 0204 chemical engineering, Gasoline, Physical and Theoretical Chemistry, Atmospheric pressure, Mechanical Engineering, Ethyl-benzene, Flame speed, Toluene, Butyl-benzene, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Synthetic fuel, chemistry, 13. Climate action, Chemical Engineering(all)
Abstract: Aromatic species represent a significant fraction (about one third by weight) of both diesel and gasoline fuels. Much of the aromatics in diesel and gasoline are alkyl-benzene species. Although toluene, the lightest of the alkyl-benzenes, has been the subject of extensive literature investigations, very little experimental data are available for heavier alkyl-benzenes (9–20 carbon atoms) relevant to diesel fuel. In this work, the burning velocity of ethyl-, n -propyl- and n -butyl-benzenes were measured in a premixed flat-flame burner using the heat flux method. The burning velocities were measured as a function of the equivalence ratio at atmospheric pressure and for two unburned gas temperatures (358 and 398 K). These new experiments are compared with burning velocities for toluene previously measured by the authors. The comparisons showed that ethyl-benzene has the highest flame speed, followed by n -propyl- and n -butyl-benzenes which have similar burning velocities. Toluene has the lowest flame speed. Excellent agreement was observed between the new measurements and simulations using a mechanism for alkyl-benzenes recently published by Lawrence Livermore National Laboratory (LLNL) and National University of Ireland. Based on the strong correlation between experiments and calculations, different aspects contributing to the burning speed of the fuels (thermal effects, kinetics, …) were analyzed using the model. A sensitivity analysis was used to determine the reaction rate constants that are most important in determining the flame speed. Reaction path analysis and species profiles in the flame were used to identify the key reaction paths that lead to increase or decrease in the burning velocities. Contrary to what is generally observed for alkanes whose flame speed is controlled by small radical fragments, the flame speed of aromatics is influenced by fuel specific intermediates such as phenyl, benzyl, or even heavier species . The new experimental data and modeling insight generated by this work will support the development of models for heavier alkyl-aromatics of great relevance to diesel fuel.
Published: 2015

43. Three energy scales in the superconducting state of hole-doped cuprates detected by electronic Raman scattering

Author: Alain Sacuto, G. D. Gu, Yann Gallais, Ruidan Zhong, Maximilien Cazayous, Dorothée Colson, M. A. Measson, A. Forget, John Schneeloch, S. Benhabib, Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162)), Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Condensed Matter Physics and Materials Sciences Department, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Laboratoire Nano-Magnétisme et Oxydes (LNO), Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Brookhaven National Laboratory, UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: Superconductivity, Physics, [PHYS]Physics [physics], Condensed matter physics, Condensed Matter - Superconductivity, Doping, FOS: Physical sciences, 02 engineering and technology, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Electronic, Optical and Magnetic Materials, Superconductivity (cond-mat.supr-con), symbols.namesake, Condensed Matter::Superconductivity, 0103 physical sciences, Homogeneous space, symbols, Cuprate, Condensed Matter::Strongly Correlated Electrons, 010306 general physics, 0210 nano-technology, Merge (version control), Raman scattering
Abstract: We explored by electronic Raman scattering the superconducting state of Bi-2212 single crystal by performing a fine tuned doping study. We found three distinct energy scales in A1g, B1g and B2g symmetries which show three distinct doping dependencies. Above p=0.22 the three energies merge, below p=0.12, the A1g scale is no more detectable while the B1g and B2g scales become constant in energy. In between, the A1g and B1g scales increase monotonically with under-doping while the B2g one exhibits a maximum at p=0.16. The three superconducting energy scales appear to be an universal feature of hole-doped cuprates. We propose that the non trivial doping dependence of the three scales originates from Fermi surface topology changes and reveals competing orders inside the superconducting dome., Comment: 6 pages, 5 figures
Published: 2015

44. Towards delafossite structure of Cu-Cr-O thin films deposited by reactive magnetron sputtering: Influence of substrate temperature on optoelectronics properties

Author: Alain Billard, Mohammad Arab Pour Yazdi, Jean-François Pierson, Pascal Briois, Hui Sun, Frédéric Sanchette, US Department of Energy Joint Genome Institute, U.S Department of Energy, U.S. Department of Energy [Washington] (DOE)-U.S. Department of Energy [Washington] (DOE), Laboratoire d'Études et de Recherches sur les Matériaux, les Procédés et les Surfaces (IRTES - LERMPS), Université de Technologie de Belfort-Montbeliard (UTBM)-Institut de Recherche sur les Transports, l'Energie et la Société - IRTES, Laboratoire Commun de Belfort : Hydrogène et Pile à Combustible pour les applications au transport (FC LAB), Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS)-Université de Technologie de Belfort-Montbeliard (UTBM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Laboratoire des Technologies Nouvelles (IFSTTAR/COSYS/LTN), Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Laboratoire Transports et Environnement (IFSTTAR/AME/LTE), Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Université de Lyon-Université de Lyon, Institut Jean Lamour (IJL), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Systèmes Mécaniques et d'Ingénierie Simultanée (LASMIS), Institut Charles Delaunay (ICD), Université de Technologie de Troyes (UTT)-Centre National de la Recherche Scientifique (CNRS)-Université de Technologie de Troyes (UTT)-Centre National de la Recherche Scientifique (CNRS), Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Laboratoire Transports et Environnement (IFSTTAR/AME/LTE), Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Université de Lyon-Université de Lyon-Laboratoire des Technologies Nouvelles (IFSTTAR/COSYS/LTN), Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Technologie de Belfort-Montbeliard (UTBM)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), and Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)
Subjects: 010302 applied physics, Materials science, Annealing (metallurgy), business.industry, 02 engineering and technology, [CHIM.MATE]Chemical Sciences/Material chemistry, engineering.material, Conductivity, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Surfaces, Coatings and Films, Amorphous solid, Delafossite, Sputtering, 0103 physical sciences, engineering, Transmittance, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Figure of merit, Optoelectronics, Thin film, 0210 nano-technology, business, Instrumentation
Abstract: International audience; Cu-Cr-O thin films were co-sputtered from metallic Cu and Cr targets in the presence of a reactive argon-oxygen gas mixture. Evolution of the coatings composition as a function of the discharge current dissipated on each target allowed to obtain convenient composition. The films deposited at ambient temperature (without intentional heating of substrate) were initially amorphous and need to be annealed at different temperature under vacuum to achieve delafossite structure. In this case, the delafossite structure presented a thermal instability to the annealing temperature. CuCr2O4 and CuO as the secondary phases were clearly detected by XRD analysis, and could evidently affect the CuCrO2 films optoelectronic properties. Cu-Cr-O thin films were also deposited at high temperatures (substrate temperature varied from 923 to 1083 K) to investigate the influence of substrate temperature on the structure, morphology and optoelectronic properties of the films. Relatively, raising the substrate temperature up to 1033 K was better to obtain CuCrO2 delafossite phase and improved their optoelectronic properties. The optimum conductivity and transparency were achieved for the film deposited at about 1033 K with figure of merit of 6.18 x 10(-13) Omega(-1) (sigma approximate to 1.34 x 10(-2) S cm(-1) and the maximum visible transmittance up to 43%).
Published: 2015

45. Self-Organization of Quantum Rods Induced by Lipid Membrane Corrugations

Author: Kevin G. Yager, Jean-Claude Ameline, Valérie Marchi, Thomas Bizien, Franck Artzner, Institut de Physique de Rennes (IPR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Center for Functionnal Nanomaterials, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Brookhaven National Laboratory, Office of Science, European Regional Development Fund, Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), and State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)
Subjects: Nanostructure, Materials science, Membrane lipids, education, Nanoparticle, Nanotechnology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Fluorescence, Membrane Lipids, X-Ray Diffraction, Liquid crystal, Scattering, Small Angle, Electrochemistry, [CHIM]Chemical Sciences, General Materials Science, Lipid bilayer, Spectroscopy, chemistry.chemical_classification, [PHYS]Physics [physics], Small-angle X-ray scattering, Biomolecule, Surfaces and Interfaces, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, chemistry, Chemical engineering, Microscopy, Electron, Scanning, Nanoparticles, Spectrophotometry, Ultraviolet, 0210 nano-technology
Abstract: International audience; Self-organization of fluorescent nanoparticles, using biological molecules such as phospholipids to control assembly distances, is a promising method for creating hybrid nanostructures. We report here the formation of hybrid condensed phases made of anisotropic nanoparticles and phospholipids. Such structure formation is driven by electrostatic interaction between the nanoparticles and the phospholipids, and results in the formation of a 2D rectangular liquid crystal, as confirmed by high-resolution Small-Angle X-ray Scattering (SAXS). Moreover, we show that the fluorescent properties of the NPs are not modified by the self-assembly process
Published: 2015

46. NLO vertex for a forward jet plus a rapidity gap at high energies

Author: Beatrice Murdaca, José Daniel Madrigal Martínez, Agustin Sabio Vera, Martin Hentschinski, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Institut de Physique Théorique - UMR CNRS 3681 (IPHT), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), INFN (INFN), IFNF, Instituto de Física Teórica UAM/CSIC (IFT), Universidad Autónoma de Madrid (UAM)-Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), From U.S. Department of Energy (DE-AC02-98CH10886), BNL grant LDRD 12-034, HEPHACOSESP-1473 (Madrid), MICINN (FPA2010-17747) (Spain), Spanish MINECO Centro de Excelencia Severo Ochoa Programme (SEV-2012-0249), European Project: 267258,EC:FP7:ERC,ERC-2010-AdG_20100224,QCDMAT(2011), European Project: 264564,EC:FP7:PEOPLE,FP7-PEOPLE-2010-ITN,LHCPHENONET(2011), UAM. Departamento de Física Teórica, U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), and Universidad Autonoma de Madrid (UAM)-Consejo Superior de Investigaciones Científicas [Madrid] (CSIC)
Subjects: Particle physics, Astrophysics::High Energy Astrophysical Phenomena, FOS: Physical sciences, 02 engineering and technology, Effective Action, Pomeron, High Energy Physics - Phenomenology (hep-ph), Factorization, PACS: 12.38.-t, 12.38.Bx, 12.38.Cy, Perturbative QCD, 0202 electrical engineering, electronic engineering, information engineering, Rapidity, Nuclear Experiment, Effective action, Particle Physics - Phenomenology, BFKL, Physics, High Energy Physics::Phenomenology, Física, 020206 networking & telecommunications, Gluon, Vertex (geometry), High Energy Physics - Phenomenology, Formalism (philosophy of mathematics), [PHYS.HPHE]Physics [physics]/High Energy Physics - Phenomenology [hep-ph], High Energy Physics::Experiment, 020201 artificial intelligence & image processing, Diffraction
Abstract: We present the calculation of the forward jet vertex associated to a rapidity gap (coupling of a hard pomeron to the jet) in the BFKL formalism at next-to-leading order (NLO). Real emission contributions are computed via Lipatov's effective action. The NLO jet vertex turns out to be finite within collinear factorization and allows, together with the NLO non-forward gluon Green's function, to perform NLO studies of jet production in diffractive events (e.g. Mueller-Tang dijets)., Comment: 4 pages, Proceedings of DIFFRACTION 2014 (Primo\v{s}ten, Croatia, September 2014)
Published: 2015

47. Chemical Design of IrS2 Polymorphs to Understand the Charge/Discharge Asymmetry in Anionic Redox Systems

Author: Thomas Marchandier, Sathiya Mariyappan, Artem M. Abakumov, Stéphane Jobic, Bernard Humbert, Jean-Yves Mevellec, Gwenaëlle Rousse, Maxim Avdeev, Rémi Dedryvère, Dominique Foix, Antonella Iadecola, Marie-Liesse Doublet, Jean-Marie Tarascon, Chimie du solide et de l'énergie (CSE), Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), Institut des Matériaux Jean Rouxel (IMN), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - Ecole Polytechnique de l'Université de Nantes (Nantes Univ - EPUN), Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), The University of Sydney, Australian Nuclear Science and Technology Organisation [Australie] (ANSTO), Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Collège de France - Chaire Chimie du solide et énergie, Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), U.S. Department of Energy under contract no. DE-AC02-06CH11357European Research Council (ERC) (FP/2014)/ERC grant/project no. 670116-ARPEMA, ANR-10-EQPX-0045,ROCK,Spectromètre EXAFS Rapide pour Cinétiques Chimiques(2010), Chaire Chimie du solide et énergie, Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Fédérale Toulouse Midi-Pyrénées-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), and Sorbonne Université (SU)
Subjects: General Chemical Engineering, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Materials Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, General Chemistry, [CHIM.OTHE]Chemical Sciences/Other, 010402 general chemistry, 021001 nanoscience & nanotechnology, 0210 nano-technology, 01 natural sciences, 0104 chemical sciences
Abstract: International audience; Li-ion batteries are growing in demand and such growth calls for the quest for high-energy-density electrode materials. Li-rich layered oxides that show both cationic and anionic redox are expected to meet the high energy requirement. However, the oxygen anion activity triggers numerous structural and electronic rearrangements that need to be understood prior to envisioning applications. Here, we chemically design two new LixIrS2 polymorphs to further interrogate the mechanisms of the ligand redox process. By combined structural and spectroscopic characterizations, we show that electrochemical lithiation/delithiation of the polymorphs involve different sulfur redox couples that stand as unusual behavior. These structure-dependent kinetic pathways lead to an similar to 1 V difference between the two polymorphs, hence providing the missing link between the structure and hysteresis in anionic redox systems. These insights into the origin of hysteresis can guide proper parameters to cure it, hence laying the groundwork for the design of new practical electrode materials.
Published: 2021

48. Spontaneous and field-induced mesomorphism of a silyl-terminated bent-core liquid crystal as determined from second-harmonic generation and resonant X-ray scattering

Author: LiDong Pan, K. Geese, P. Barois, Virginie Ponsinet, Ron Pindak, G. Sanz-Enguita, Josu Ortega, César L. Folcia, Z. Q. Liu, Sofía Rodríguez-Conde, Jesús Etxebarria, Carsten Tschierske, B. K. McCoy, Cheng-Cher Huang, Department of Condensed Matter Physics, University of the Basque Country [Bizkaia] (UPV/EHU), Departement of Applied Physics II, Institute of Chemistry, Organic Chemistry Martin-Luther-University, Centre de recherches Paul Pascal (CRPP), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Photon Sciences Directorate, Brookhaven National Laboratory [Upton, NY] (BNL), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), Department of Physics and Astronomy [Baltimore], Johns Hopkins University (JHU), School of Physics and Astronomy [Minneapolis], University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, Department of Chemistry and Physics, St. Cloud State University, and Minnesota State Colleges and Universities system-Minnesota State Colleges and Universities system
Subjects: Diffraction, Materials science, Field (physics), Scattering, Second-harmonic generation, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Ferroelectricity, 0104 chemical sciences, Crystallography, Liquid crystal, Electric field, Antiferroelectricity, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology
Abstract: 10 pages; International audience; The polarity and structure of the phases of a liquid crystal constituted by thiophene-based bent-core molecules is investigated by means of optical second-harmonic generation (SHG), and resonant and conventional X-ray diffraction. The material studied is representative of a wide family of mesogens that contain silyl groups at the ends of the chains. These bulky terminal groups have been reported to give rise to smectic phases showing ferroelectric switching. However, the analysis of the SHG signal before and after application of electric fields has allowed us to establish unambiguously that the reported ferroelectricity is not intrinsic to the material but stabilized by the cell substrates once an electric field has been applied. In addition, the results obtained from resonant X-ray diffraction indicate that virgin samples have antiferroelectric undulated synclinic smectic structures.
Published: 2014

49. In situ liquid-cell electron microscopy of silver–palladium galvanic replacement reactions on silver nanoparticles

Author: Alexa Courty, Samuel A. Tenney, Stoyan Bliznakov, Emmanuel Maisonhaute, Eli Sutter, Peter Sutter, Katherine L. Jungjohann, Center for Functionnal Nanomaterials, Brookhaven National Laboratory [Upton, NY] (BNL), UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE), Department of Chemistry, Chemistry Department, Brookhaven National Laboratory, State University of New York (SUNY)-State University of New York (SUNY)-U.S. Department of Energy [Washington] (DOE)-Brookhaven National Laboratory [Upton, NY] (BNL), De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interfaces et Systèmes Electrochimiques (LISE), Labex MICHEM (ANR-11-IDEX-0004-02), U.S. Department of Energy [Washington] (DOE)-UT-Battelle, LLC-Stony Brook University [SUNY] (SBU), State University of New York (SUNY)-State University of New York (SUNY), State University of New York (SUNY)-State University of New York (SUNY)-Brookhaven National Laboratory [Upton, NY] (BNL), and Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Subjects: aqueous-solution, Materials science, Nanostructure, Oxygen reduction, General Physics and Astronomy, Nanoparticle, chemistry.chemical_element, methanol oxidation, Nanotechnology, gold nanocages, 02 engineering and technology, Glassy carbon, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Silver nanoparticle, Nanocages, Galvanic cell, [CHIM]Chemical Sciences, Multidisciplinary, Aqueous solution, General Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, metal nanostructures, Chemical engineering, chemistry, glassy-carbon, 0210 nano-technology, [CHIM.OTHE]Chemical Sciences/Other, Palladium
Abstract: International audience; Galvanic replacement reactions provide an elegant way of transforming solid nanoparticles into complex hollow morphologies. Conventionally, galvanic replacement is studied by stopping the reaction at different stages and characterizing the products ex situ. In situ observations by liquid-cell electron microscopy can provide insight into mechanisms, rates and possible modifications of galvanic replacement reactions in the native solution environment. Here we use liquid-cell electron microscopy to investigate galvanic replacement reactions between silver nanoparticle templates and aqueous palladium salt solutions. Our in situ observations follow the transformation of the silver nanoparticles into hollow silver-palladium nanostructures. While the silver-palladium nanocages have morphologies similar to those obtained in ex situ control experiments the reaction rates are much higher, indicating that the electron beam strongly affects the galvanic-type process in the liquid-cell. By using scavengers added to the aqueous solution we identify the role of radicals generated via radiolysis by high-energy electrons in modifying galvanic reactions.
Published: 2014

50. Degradation by Kinking in Layered Cathode Materials

Author: Yanshuai Li, Qiao Huang, Haiming Sun, Tingting Yang, Xiaomei Li, Jian Yu Huang, Hailong Chen, Jun Zhao, Yongfu Tang, Ting Zhu, Stephen J. Harris, Qiunan Liu, Congcong Du, Claude Delmas, Yin Zhang, Liqiang Zhang, Clean Nano Energy Center, Yanshan University [Qinhuangdao], George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology [Atlanta], Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Lawrence Berkeley National Laboratory [Berkeley] (LBNL), Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University, and This work was financially supported by the National Natural Science Foundation of China (Nos. 52022088, 51971245, 51772262, 21406191, U20A20336, 21935009, 11575154, 51802277, and 52002346), the Fok Ying-Tong Education Foundation of China (No. 171064), Beijing Natural Science Foundation (No. 2202046), the Natural Science Foundation of Hebei Province (Nos. B2020203037 and B2018203297) and Hunan Innovation Team (2018RS3091), the science and technology innovation Program of Hunan Province (2020RC2079), and the Huxiang Young Talents Plan Project of Hunan Province (2021RC3109). Part of this work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Vehicles Technology Office, of the U.S. Department of Energy under Contract No. DEAC02-05CH11231.
Subjects: Materials science, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Cathode, 0104 chemical sciences, law.invention, Fuel Technology, Chemistry (miscellaneous), law, Materials Chemistry, Degradation (geology), Composite material, 0210 nano-technology
Abstract: International audience; Layered cathode materials are commonly used in lithium and sodium ion batteries, but they are prone to degradation under electrochemical cycling during battery operation. Here we report a new type of degradation mechanism through the electrochemically induced mechanical buckling and delamination cracking of intercalation layers in a P2 Na0.7-Ni0.3Mn0.6Co0.1O2 (Na-NMC) cathode material. Kinks form in the delaminated layers due to severe local bending, and each kink consists of a vertical array of dislocations, resulting from an easy slip between transition metal oxide layers. In situ mechanical compression experiments directly reveal the kink formation due to strong mechanical anisotropy parallel and perpendicular to the intercalation layers in single-crystal Na-NMC. In situ electrochemical experiments indicate that kinks form during the desodiation process. Our results unveil a new mechanism of electrochemically induced mechanical degradation stemming from weak interlayer bonding in layered cathode materials. This work has broad implications for the mitigation of degradation associated with irreversible interlayer slip in layered cathode materials.
Published: 2021

Catalog

Books, media, physical & digital resources

See catalog results

Searchworks

Select search scope, currently: Articles Catalog books, media & more in Jio Institute collections Articles journal articles & other e-resources

Search

Search Constraints

Refine your results

Search Limiters

Topic

Publication Year Range

Language

Journal

Database

Publisher

231 results on '"U.S. Department of Energy"'

Search Results

Catalog

Select search scope, currently: Articles

Catalog

books, media & more in Jio Institute collections

Articles

journal articles & other e-resources