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The kagome metal FeSn, consists of alternating layers of kagome-lattice Fe3Sn and honeycomb Sn2, and exhibits great potential for applications in future low energy electronics and spintronics because of an ideal combination of novel topological phases and high-temperature magnetic ordering. Robust synthesis methods for ultra-thin FeSn films, as well as an understanding of their air stability is crucial for its development and long-term operation in future devices. In this work, we realize large area, sub-10 nm epitaxial FeSn thin films, and explore the oxidation process via synchrotron-based photoelectron spectroscopy using in-situ oxygen and water dosing, as well as ex-situ air exposure. Upon exposure to atmosphere the FeSn films are shown to be highly reactive, with a stable ~3 nm thick oxide layer forming at the surface within 10 minutes. Notably the surface Fe remains largely unoxidized when compared to Sn, which undergoes near-complete oxidation. This is further confirmed with controlled in-situ dosing of O2 and H2O where only the Sn2 (stanene) inter-layers within the FeSn lattice oxidize, suggesting the Fe3Sn kagome layers remain almost pristine. These results are in excellent agreement with first principles calculations, which show Fe-O bonds to the Fe3Sn layer are energetically unfavorable, and furthermore, a large formation energy preference of 1.37 eV for Sn-O bonds in the stanene Sn2 layer over Sn-O bonds in the kagome Fe3Sn layer. The demonstration that oxidation only occurs within the stanene layers may provide new avenues in how to engineer, handle and prepare future kagome metal devices., Comment: 21 pages, 5 figures, 4 SI figures

Quantum dots (QD) with electric-field-controlled charge state are promising for electronics applications, e.g., digital information storage, single-electron transistors and quantum computing. Inorganic QDs consisting of semiconductor nanostructures or heterostructures often offer limited control on size and composition distribution, as well as low potential for scalability and/or nanoscale miniaturization. Owing to their tunability and self-assembly capability, using organic molecules as building nano-units can allow for bottom-up synthesis of two-dimensional (2D) nanoarrays of QDs. However, 2D molecular self-assembly protocols are often applicable on metals surfaces, where electronic hybridization and Fermi level pinning can hinder electric-field control of the QD charge state. Here, we demonstrate the synthesis of a single-component self-assembled 2D array of molecules [9, 10-dicyanoanthracene (DCA)] that exhibit electric-field-controlled spatially periodic charging on a noble metal surface, Ag(111). The charge state of DCA can be altered (between neutral and negative), depending on its adsorption site, by the local electric field induced by a scanning tunneling microscope tip. Limited metal-molecule interactions result in an effective tunneling barrier between DCA and Ag(111) that enables electric-field-induced electron population of the lowest unoccupied molecular orbital (LUMO) and hence charging of the molecule. Subtle site-dependent variation of the molecular adsorption height translates into a significant spatial modulation of the molecular polarizability, dielectric constant and LUMO energy level alignment, giving rise to a spatially dependent effective molecule-surface tunneling barrier and likelihood of charging. This work offers potential for high-density 2D self-assembled nanoarrays of identical QDs whose charge states can be addressed individually with an electric field.

The integration of intrinsically magnetic and topologically nontrivial two-dimensional materials holds tantalizing prospects for the exotic quantum anomalous Hall insulators and magnetic second-order topological insulators (SOTIs). Compared with the well-studied nonmagnetic counterparts, the pursuit of intrinsic magnetic SOTIs remains limited. In this work, we address this gap by focusing on $p-d$ orbitals inversion, a fundamental but often overlooked phenomena in the construction of topological materials. We begin by developing a theoretical framework to elucidate $p-d$ orbitals inversion through a combined density-functional theory calculation and Wannier downfolding. Subsequently we showcase the generality of this concept in realizing ferromagnetism SOTIs by identifying two real materials with distinct lattices: 1$T$-VS$_2$ in a hexagonal lattice, and CrAs monolayer in a square lattice. We further compare it with other mechanisms requiring spin-orbit coupling and explore the similarities to topological Kondo insulators. Our findings establish a generic pathway towards intrinsic magnetic SOTIs., Comment: 4 figures, all comments are welcomed !

Spin-orbit torque (SOT) is receiving tremendous attention from both fundamental and application-oriented aspects. Co2MnGa, a Weyl ferromagnet that is in a class of topological quantum materials, possesses cubic-based high structural symmetry, the L21 crystal ordering, which should be incapable of hosting anisotropic SOT in conventional understanding. Here we show the discovery of a gigantic anisotropy of self-induced SOT in Co2MnGa. The magnitude of the SOT is comparable to that of heavy metal/ferromagnet bilayer systems despite the high inversion symmetry of the Co2MnGa structure. More surprisingly, a sign inversion of the self-induced SOT is observed for different crystal axes. This finding stems from the interplay of the topological nature of the electronic states and their strong modulation by external strain. Our research enriches the understanding of the physics of self-induced SOT and demonstrates a versatile method for tuning SOT efficiencies in a wide range of materials for topological and spintronic devices., Comment: 15pages, 4figures (To appear Nano Lett.)

Electron-electron interactions in materials lead to exotic many-body quantum phenomena including Mott metal-insulator transitions (MITs), magnetism, quantum spin liquids, and superconductivity. These phases depend on electronic band occupation and can be controlled via the chemical potential. Flat bands in two-dimensional (2D) and layered materials with a kagome lattice enhance electronic correlations. Although theoretically predicted, correlated-electron Mott insulating phases in monolayer 2D metal-organic frameworks (MOFs) with a kagome structure have not yet been realised experimentally. Here, we synthesise a 2D kagome MOF on a 2D insulator. Scanning tunnelling microscopy (STM) and spectroscopy reveal a MOF electronic energy gap of ~200 meV, consistent with dynamical mean field theory predictions of a Mott insulator. Combining template-induced (via work function variations of the substrate) and STM probe-induced gating, we locally tune the electron population of the MOF kagome bands and induce Mott MITs. These findings enable technologies based on electrostatic control of many-body quantum phases in 2D MOFs., Comment: 34 pages, 4 figures + SI 53 pages, 33 figures

Here we demonstrate the occurrence of robust itinerant ferromagnetism in Mott-Hubbard systems at both low and high doping concentrations. Specifically, we study the effect of hole doping on the experimentally synthesized LaCrAsO via first-principles calculations and observe that the parent G-type antiferromagnetism vanishes quickly at low doping concentration ($x$ $\sim$ 0.20) and the system becomes ferromagnetic metal due to the canonical double exchange (CDE) mechanism. As $x$ continues to increase, the onsite energy difference between Cr 3$d$ and As 4$p$ orbitals decreases and the system transitions to a ferromagnetic negative charge-transfer energy metal. Therefore, the itinerant ferromagnetism doesn't terminate at intermediate $x$ as CDE mechanism usually predicts. Furthermore, our calculations reveal that both nearest and next-nearest ferromagnetic exchange coupling strengths keep growing with $x$, showing that ferromagnetism caused by negative charge-transfer energy state is "stronger" than that of CDE picture. Our work not only unveils an alternative mechanism of itinerant ferromagnetism, but also has the potential to attract immediate interest among experimentalists., Comment: 6 pages, 3 figures, comments are welcomed

Tuning the interaction between the bulk and edge states of topological materials is a powerful tool for manipulating edge transport behavior, opening up exciting opportunities for novel electronic and spintronic applications. This approach is particularly suited to topological crystalline insulators (TCI), a class of topologically nontrivial compounds that are endowed with multiple degrees of topological protection. In this study, we investigate how bulk-edge interactions can influence the edge transport in planar bismuthene, a TCI with metallic edge states protected by in-plane mirror symmetry, using first principles calculations and symmetrized Wannier tight-binding models. By exploring the impact of various perturbation effects, such as device size, substrate potentials, and applied transverse electric field, we examine the evolution of the electronic structure and edge transport in planar bismuthene. Our findings demonstrate that the TCI states of planar bismuthene can be engineered to exhibit either a gapped or conducting unconventional helical spin texture via a combination of substrate and electric field effects. Furthermore, under strong electric fields, the edge states can be stabilized through a delicate control of the bulk-edge interactions. These results open up new directions for discovering novel spin transport patterns in topological materials and provide critical insights for the fabrication of topological spintronic devices., Comment: 23 pages, 8 figures

The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system, which shows some similarity to the Al-Cu system as one of their main intermetallic phases, $Al_2Pt$, is nearly isostructural with $\theta^{\prime} (Al_2Cu)$, the metastable phase responsible for the high-strength of Al-Cu alloys. However, phases in Al-Pt alloys are complex and have not been studied in detail. Using a combination of density-functional theory (DFT) calculations and classical nucleation theory (CNT) applied to the Al-Pt system, we design a workflow to predict the thermodynamics of solid solution, intermediate phases such as GP zones, stable and metastable precipitates, and their precipitation sequence. This workflow can be applied to an arbitrary binary alloying system. We confirm the known stable phases $Al_4Pt$, $Al_{21}Pt_8$, $Al_2Pt$, $Al_3Pt_2$, $AlPt (\alpha \& \beta)$, $Al_3Pt_5$, $AlPt_2 (\alpha \& \beta)$ and $AlPt_3 (\alpha \& \beta)$. We also reveal the possible existence of two phases of chemical formulae $Al_5Pt$ and $Al_3Pt$. This large number of intermetallic phases is due to the strong bonding between Al and Pt, which also leads to significant favourable Pt solute formation energy in the Al matrix. Our findings are compared with the known precipitation characteristics of the binary Al-Cu and Al-Au systems. We find that the $\theta^{\prime}$-like $Al_2Pt$ precipitate phase has a lower coherent interfacial energy than $\theta^{\prime}$. Our calculations strongly suggest that $Al_2Pt$ will precipitate first in Al-rich Al-Pt alloys and will form bulk-like interfaces similar to $\eta (Al_2Au)$ rather than like $\theta^{\prime}(Al_2Cu)$., Comment: 32 pages, 9 figures in the main text. 12 pages, 7 figures in the supplementary inforamtion

Two-dimensional (2D) metal-organic frameworks (MOFs) in a kagome lattice can exhibit strong electron-electron interactions, which can lead to tunable quantum phases including many exotic magnetic phases. While technological developments of 2D MOFs typically take advantage of substrates for growth, support, and electrical contacts, investigations often ignore substrates and their dramatic influence on electronic properties of MOFs. Here, we show how substrates alter the correlated magnetic phases in kagome MOFs using systematic density functional theory and mean-field Hubbard calculations. We demonstrate that MOF-substrate coupling, MOF-substrate charge transfer, strain, and external electric fields are key variables, activating and deactivating magnetic phases in these materials. While we consider the example of kagome-arranged 9,10-dicyanoanthracene molecules coordinated with copper atoms, our findings should generalise to any kagome lattice. This work offers useful predictions for tunable interaction-induced magnetism in surface-supported 2D organic materials, opening the door to solid-state electronic and spintronic technologies based on such systems., Comment: 29 pages, 16 figures (including supplementary information). Clarified several of our arguments, added extra panels to Supplementary Figure 10, clarified some figure legends (results unchanged)

The application of ultrathin two-dimensional (2D) perovskites in near-infrared and visible-range optoelectronics has been limited owing to their inherent wide bandgaps, large excitonic binding energies and low optical absorption at higher wavelengths. Here, we show that by tailoring interfacial band alignments via conjugation with low-dimensional materials like monolayer transition metal dichalcogenides (TMD), the functionalities of 2D perovskites can be extended to diverse, visible-range photophysical applications. Based on the choice of individual constituents in the 2D perovskite/TMD heterostructures, our first principles calculations demonstrate widely tunable type-II band gaps, carrier effective masses and band offsets to enable an effective separation of photogenerated excitons for enhanced photodetection and photovoltaic applications. In addition, we show the possibilities of achieving a type-I band alignment for recombination based light emitters as well as a type-III configuration for tunnelling devices. Further, we evaluate the effect of strain on the electronic properties of the heterostructures to show a significant strain tolerance, making them prospective candidates in flexible photosensors., Comment: 38 pages, main manuscript and supporting information

The kagome lattice, whose electronic valence band (VB) structure includes two Dirac bands and one flat band, offers a rich space to realise tuneable topological and strongly correlated electronic phases in two-dimensional (2D) and layered materials. While strong electron correlations have been observed in inorganic kagome crystals, they remain elusive in organic systems. The latter offer versatile synthesis protocols via molecular self-assembly and metal-ligand coordination. Here, we report the synthesis of a 2D metal-organic framework (MOF) where di-cyano-anthracene (DCA) molecules form a kagome arrangement via coordination with copper (Cu) atoms on a silver surface [Ag(111)]. Low-temperature scanning tunnelling spectroscopy revealed Kondo screening--by the Ag(111) conduction electrons--of magnetic moments localised at Cu and DCA sites of the MOF. Density functional theory and mean-field Hubbard modelling show that these local moments emerge from strong interactions between kagome MOF electrons, enabling organic 2D materials as viable platforms for strongly correlated nanoelectronics and spintronics., Comment: Main text: 32 pages, 5 figures. Supplementary Information: 51 pages, 20 figures

With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In particular, two-dimensional bismuth thin films have attracted a growing interest due to potential applications in topological transistors and spintronics. This calls for an effective physical model to give an accurate interpretation of the novel topological phenomena shown by two-dimensional bismuth. However, the conventional semi-empirical approach of adapting bulk bismuth hoppings fails to capture the topological features of two-dimensional bismuth allotropes because the electronic band topology is heavily influenced by crystalline symmetries as well as atom spacings. Here we provide a new parameterization using localized Wannier functions derived from the Bloch states in first-principles calculations. We construct new tight-binding models for three types of two-dimensional bismuth allotropes: a Bi (111) bilayer, bismuthene and a Bi(110) bilayer. We demonstrate that our tight-binding models can successfully reproduce the band structures, symmetries and topological features of these two-dimensional allotropes. We anticipate that these models can be extended to other similar two-dimensional topological structures such as antimonene and arsenene. Moreover, these models can serve as a starting point for investigating the electron/spin transport and electromagnetic response in low-dimensional topological devices., Comment: 20 pages, 6 figures

Magnetic Weyl semimetals with spontaneously broken time-reversal symmetry exhibit a large intrinsic anomalous Hall effect originating from the Berry curvature. To employ this large Hall current for room temperature topo-spintronics applications, it is necessary to fabricate these materials as thin or ultrathin films. Here, we experimentally demonstrate that Weyl semimetal Co2MnGa thin films (20-50 nm) show a very large anomalous Hall angle ~11.4% at low temperature and ~9.7% at room temperature, which can be ascribed to the nontrivial topology of the band structure with large intrinsic Berry curvature. However, the anomalous Hall angle decreases significantly with thicknesses below 20 nm, which band structure calculations confirm is due to the reduction of the majority spin contribution to the Berry curvature. Our results suggest that Co2MnGa is an excellent material to realize room temperature topo-spintronics applications, however the significant thickness dependence of the Berry curvature has important implications for thin film device design

We use angle-resolved photoemission spectroscopy to investigate the electronic structure of bilayer graphene at high n-doping and extreme displacement fields, created by intercalating epitaxial monolayer graphene on silicon carbide with magnesium to form quasi-freestanding bilayer graphene on magnesium-terminated silicon carbide. Angle-resolved photoemission spectroscopy reveals that upon magnesium intercalation, the single massless Dirac band of epitaxial monolayer graphene is transformed into the characteristic massive double-band Dirac spectrum of quasi-freestanding bilayer graphene. Analysis of the spectrum using a simple tight binding model indicates that magnesium intercalation results in an n-type doping of 2.1 $\times$ 10$^{14}$ cm$^{-2}$, creates an extremely high displacement field of 2.6 V/nm, opening a considerable gap of 0.36 eV at the Dirac point. This is further confirmed by density-functional theory calculations for quasi-freestanding bilayer graphene on magnesium-terminated silicon carbide, which show a similar doping level, displacement field and bandgap. Finally, magnesium-intercalated samples are surprisingly robust to ambient conditions; no significant changes in the electronic structure are observed after 30 minutes exposure in air., Comment: 46 pages including supporting information, 4 figures in the main paper and 9 figures in the supporting information

The intercalation of epitaxial graphene on SiC(0001) with Ca has been studied extensively, yet precisely where the Ca resides remains elusive. Furthermore, the intercalation of Mg underneath epitaxial graphene on SiC(0001) has not been reported. Here, we use low energy electron diffraction, x-ray photoelectron spectroscopy, secondary electron cut-off photoemission and scanning tunneling microscopy to elucidate the physical and electronic structure of both Ca- and Mg-intercalated epitaxial graphene on 6H-SiC(0001). We find that Ca intercalates underneath the buffer layer and bonds to the Si-terminated SiC surface, breaking the C-Si bonds of the buffer layer i.e. 'freestanding' the buffer layer to form Ca-intercalated quasi-freestanding bilayer graphene (Ca-QFSBLG). The situation is similar for the Mg-intercalation of epitaxial graphene on SiC(0001), where an ordered Mg-terminated reconstruction at the SiC surface and Mg bonds to the Si-terminated SiC surface are formed, resulting in Mg-intercalated quasi-freestanding bilayer graphene (Mg-QFSBLG). Ca-intercalation underneath the buffer layer has not been considered in previous studies of Ca-intercalated epitaxial graphene. Furthermore, we find no evidence that either Ca or Mg intercalates between graphene layers. However, we do find that both Ca-QFSBLG and Mg-QFSBLG exhibit very low workfunctions of 3.68 and 3.78 eV, respectively, indicating high n-type doping. Upon exposure to ambient conditions, we find Ca-QFSBLG degrades rapidly, whereas Mg-QFSBLG remains remarkably stable., Comment: 58 pages, 10 figures, 4 tables. Revised text and figures

PN heterojunctions comprising layered van der Waals (vdW) semiconductors have been used to demonstrate current rectifiers, photodetectors, and photovoltaic devices. However, a direct or near-direct bandgap at the heterointerface that can significantly enhance optical generation, for high light absorbing few/multi-layer vdW materials, has not yet been shown. In this work, for the first time, few-layer group-6 transition metal dichalcogenide (TMD) $WSe_2$ is shown to form a sizeable (0.7 eV) near-direct bandgap with type-II band alignment at its interface with the group-7 TMD $ReS_2$ through density functional theory calculations. Further, the type-II alignment and photogeneration across the interlayer bandgap have been experimentally confirmed through micro-photoluminescence and IR photodetection measurements, respectively. High optical absorption in few-layer flakes, large conduction and valence band offsets for efficient electron-hole separation and stacking of light facing, direct bandgap $ReS_2$ on top of gate tunable $WSe_2$ are shown to result in excellent and tunable photodetection as well as photovoltaic performance through flake thickness dependent optoelectronic measurements. Few-layer flakes demonstrate ultrafast response time (5 $\mu$s) at high responsivity (3 A/W) and large photocurrent generation and responsivity enhancement at the heterostructure overlap region (10-100X) for 532 nm laser illumination. Large open-circuit voltage of 0.64 V and short-circuit current of 2.6 $\mu$A enables high output electrical power. Finally, long term air-stability and a facile single contact metal fabrication process makes the multi-functional few-layer $WSe_2$/$ReS_2$ heterostructure diode technologically promising for next-generation optoelectronic applications., Comment: Manuscript- 27 pages, 8 figures. Supporting Information- 17 pages, 17 figures

Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron spectroscopy to directly measure the electronic bandstructure of $\beta '-In_{2}Se_{3}$, and compare to hybrid density functional theory (DFT) calculations. In agreement with DFT, we find the band structure is highly two-dimensional, with negligible dispersion along the c-axis. Due to n-type doping we are able to observe the conduction band minima, and directly measure the minimum indirect (0.97 eV) and direct (1.46 eV) bandgaps. We find the Fermi surface in the conduction band is characterized by anisotropic electron pockets with sharp in-plane dispersion about the $\overline{M}$ points, yielding effective masses of 0.21 $m_{0}$ along $\overline{KM}$ and 0.33 $m_{0}$ along $\overline{\Gamma M}$. The measured band structure is well supported by hybrid density functional theory calculations. The highly two-dimensional (2D) bandstructure with moderate bandgap and small effective mass suggest that $\beta'-In_{2}Se_{3}$ is a potentially useful new van der Waals semiconductor. This together with its ferroelectricity makes it a viable material for high-mobility ferroelectric-photovoltaic devices, with applications in non-volatile memory switching and renewable energy technologies., Comment: 19 pages, 4 + 1 figures; typos corrected;added references; updated figures & discussion to reflect changes in model

Q. Ma et al.[1] recently reported a strong photocurrent associated with charge neutrality in graphene devices with non-uniform geometries, which they interpreted as an intrinsic photoresponse enhanced by the momentum non-relaxing nature of electron-electron collisions at charge neutrality. Here we argue that gradients in charge carrier density give rise to a photothermoelectric effect (PTE) which is strongly peaked around charge neutrality, i.e. at p-n junctions, and such p-n junctions naturally arise at the edges of graphene devices due to fringing capacitance. Using known parameters, the PTE effect in the presence of charge density gradients predicts the sign, spatial distribution, gate voltage dependence, and temperature dependence of the photoresponse in non-uniform graphene devices, including predicting the observed sign change of the signal away from charge neutrality, and the non-monotonic temperature dependence, neither of which is explained by the intrinsic photocurrents in graphene. We propose future experiments which may disentangle the contributions of PTE and intrinsic photocurrent in graphene devices., Comment: Nat. Nanotechnol. (2020). Submitted as Matters Arising to Nature Nanotechnology regarding [1] Ma, Q. et al., "Giant intrinsic photoresponse in pristine graphene", Nature Nanotechnology 14, 145 (2019)

Topological materials host robust surface states, which could form the basis for future electronic devices. As such states have spins that are locked to the momentum, they are of particular interest for spintronic applications. Understanding spin textures of the surface states of topologically nontrivial materials, and being able to manipulate their polarization, is therefore essential if they are to be utilized in future technologies. Here we use first-principles calculations to show that pyrite-type crystals OsX2 (X= Se, Te) are a class of topological material that can host surface states with spin polarization that can be either in-plane or out-of-plane. We show that the formation of low-energy states with symmetry-protected energy- and direction-dependent spin textures on the (001) surface of these materials is a consequence of a transformation from a topologically trivial to nontrivial state, induced by spin orbit interactions. The unconventional spin textures of these surface states feature an in-plane to out-of-plane spin polarization transition in the momentum space protected by local symmetries. Moreover, the surface spin direction and magnitude can be selectively filtered in specific energy ranges. Our demonstration of a new class of topological material with controllable spin textures provide a platform for experimentalists to detect and exploit unconventional surface spin textures in future spin-based nanoelectronic devices.

Magnesium (Mg) metal has been widely explored as an anode material for Mg-ion batteries (MIBs) owing to its large specific capacity and dendrite-free operation. However critical challenges, such as the formation of passivation layers during battery operation and anode-electrolyte-cathode incompatibilities, limit the practical application of Mg-metal anodes for MIBs. Motivated by the promise of group XIV elements (namely Si, Ge and Sn) as anodes for lithium- and sodium-ion batteries, here we conduct systematic first principles calculations to explore the thermodynamics and kinetics of group XIV anodes for Mg-ion batteries, and to identify the atomistic mechanisms of the electrochemical insertion reactions of Mg ions. We confirm the formation of amorphous MgxX phases (where X = Si, Ge, Sn) in anodes via the breaking of the stronger X-X bonding network replaced by weaker Mg-X bonding. Mg ions have higher diffusivities in Ge and Sn anodes than in Si, resulting from weaker Ge-Ge and Sn-Sn bonding networks. In addition, we identify thermodynamic instabilities of MgxX that require a small overpotential to avoid aggregation (plating) of Mg at anode/electrolyte interfaces. Such comprehensive first principles calculations demonstrate that amorphous Ge and crystalline Sn can be potentially effective anodes for practical applications in Mg-ion batteries., Comment: 29 pages, 6 figures

The Al-Ag system is thought to be a well-understood model system used to study diffusional phase transformations in alloys. Here we report the existence of a new precipitate phase, zeta, in this classical system using scanning transmission electron microscopy (STEM). The zeta phase has a modulated structure composed of alternating bilayers enriched in Al or Ag. Our in situ annealing experiments reveal that the zeta phase is an intermediate precipitate phase between GP zones epsilon and gamma prime. First-principles calculations show that z is a local energy minimum state formed during Ag clustering in Al. The layered structure of zeta is analogous to the well-known Ag segregation at the precipitate-matrix interfaces when Ag is micro- alloyed in various aluminium alloys., Comment: This is the preprint before paper submission. Please refer to Acta Materialia for the final version of the paper, supplementary materials and movies. Link: http://www.sciencedirect.com/science/article/pii/S1359645417303555

Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption of long-chain acenes, namely, hexacene and its fluorinated derivative perfluorohexacene, on bilayer graphene for tunable graphene devices using first principles methods. We find that the adsorption of these molecules leads to the formation of localized states in the electronic structure of graphene close to its Fermi level, which could be readily tuned by an external electric field. The electric field not only creates a variable band gap as large as 250 meV in bilayer graphene, but also strongly influences the charge redistribution within the molecule-graphene system. This charge redistribution is found to be weak enough not to induce strong surface doping, but strong enough to help preserve the electronic states near the Dirac point of graphene., Comment: 17 pages, 7 figures, supporting information

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible electronic and optoelectronic devices. In this study, we characterize the mechanical response of monolayer group VI TMDs to large elastic deformation using first-principles density functional theory calculations. We find that the ultimate strength and the overall stress response of these 2D materials is strongly influenced by their chemical composition and loading direction. We demonstrate that differences in the observed mechanical behavior can be attributed to the spatial redistribution of the occupied hybridized electronic states in the region between the transition metal atom and the chalcogens. In spite of the strong covalent bonding between the transition metal and the chalcogens, we find that a simple linear relationship can be established to describe the dependence of the mechanical strength on the charge transfer from the transition metal atom to the chalcogens.