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The interfacial nature of few-layer transition metal dichalcogenide (TMD)-based van der Waals heterostructures (vdWHs) plays a vital role in their optoelectronic properties and can greatly influence charge transfer and recombination. Here, we consider a trilayer MoS2/WS2/WSe2 vdWH with ladder band alignment and address the relationship between the interface character and optoelectronic properties in terms of the atomic-bond-relaxation approach, Marcus theory, and the detailed balance principle. We find that a trilayer vdWH with ladder band alignment exhibits ultrafast interface charge transfer, and the interface barrier induced by the middle WS2 layer can significantly suppress interlayer recombination. The power conversion efficiency (PCE) of trilayer MoS2/WS2/WSe2 vdWHs can reach 2.43%. Our findings show that the PCE of MoS2/WS2/WSe2 vdWHs is obviously better than that of bilayer heterostructures, suggesting that the design of ladder band alignment can be an effective way to achieve highly efficient TMD-based photovoltaic devices. [ABSTRACT FROM AUTHOR]

The non-radiative energy transfer process governs the transport of excitons in organic semiconductors, directly affecting the performance of organic optoelectronic devices. Successful models describe this transfer in terms of energy donor–acceptor pair sites, in contrast to experimental photophysical properties, which reflect the average behavior of the molecular ensemble. In this study, an energetic and spatial probability density function is proposed to determine the average non-radiative energy rate for homotransfer processes. This approach considers the energetic-spatial distribution typical of disordered semiconducting polymers. The average homotransfer rate is significantly dependent on the energy of the donor site, allowing the identification of the photophysical process most likely to occur. Values of the order of 1011 s−1 were predicted and are consistent with experimental results. This approach was used to evaluate how the energy transfer efficiency in heterostructures is affected by the energy and position of the energy donor site. The model presented in this study can be explored in other organic systems to investigate exciton transport mechanisms in new organic optoelectronic device architectures. [ABSTRACT FROM AUTHOR]

This work reports heavy ion-irradiation effects in polycrystalline Fe3O4. For this matter, Fe/Fe3O4 heterostructures were irradiated in situ in a transmission electron microscopy with 1 MeV Kr ions at 50 K. Evidence of cubic to monoclinic transformation (a.k.a Verwey transition) was recorded in some magnetite grains upon cooling the sample (around 90 K); however, most of the oxide grains retain their cubic spinel structure. Irradiation effects were analyzed in the cubic phase up to a maximum dose of 38 dpa without the sign of amorphization. The extinction of first-order reflections was recorded at doses below 1 dpa, indicating the formation of a new (metastable) phase with half of the lattice parameters compared to the unirradiated Fe3O4 crystal. The formation of the new crystalline phase, which also presents a high resistance to amorphization, is related to the disordering of the cation lattice and the high mobility of the cation interstitials. The metastable phase readily recovers around 225 K during the natural warming of the sample from 50 K to room temperature. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D)/three-dimensional (3D) halide perovskite heterostructures have been extensively studied for their ability to combine the outstanding long-term stability of 2D perovskites with the superb optoelectronic properties of 3D perovskites. While current studies mostly focus on vertically stacked 2D/3D perovskite heterostructures, a theoretical understanding regarding the optoelectronic properties of 2D/3D perovskite lateral heterostructures is still lacking. Herein, we construct a series of 2D/3D perovskite lateral heterostructures to study their optoelectronic properties and interfacial charge transfer using density functional theory (DFT) calculations. We find that the band alignments of 2D/3D heterostructures can be regulated by varying the quantum-well thickness of 2D perovskites. Moreover, decreasing the 2D component ratio in 2D/3D heterostructures can be favorable to form type-I band alignment, whereas a large component ratio of 2D perovskites tends to form type-II band alignment. We can improve the amount of charge transfer at the 2D/3D perovskite interfaces and the light absorption of 2D perovskites by increasing quantum-well thickness. These present findings can provide a clear designing principle for achieving 3D/2D perovskite lateral heterostructures with tunable optoelectronic properties. [ABSTRACT FROM AUTHOR]

N-polar InN/In0.61Al0.39N heterostructures are grown directly on sapphire by using metalorganic chemical vapor deposition. The thickness of Mg-doped In0.61Al0.39N is 340 nm, and the root-mean-square surface roughness of 20 nm thick InN is ∼3.2 nm. An optional AlN spike grown at 710 °C for 35 s is used either as an interlayer to separate the InAlN buffer from the InN channel or as a part of InAlN nucleation after sapphire nitridation. High-resolution transmission electron microscopy reveals approximately two monolayers of AlN if used as the interlayer. In this case, the concentration of screw and edge threading dislocations in partially strained InN decreased down to 6.5 × 109 and 38 × 109 cm−2, respectively. More importantly, the interlayer inclusion suppressed remote donor and alloy disorder scatterings, providing, at room temperature, the InN free electron mobility and concentration of 620 cm2/V s and 3 × 1013 cm−2, respectively. On the other hand, omitting the AlN spike by InAlN nucleation led to structural deteriorations while buffer resistivity increased to 1.7 kΩ/□. A current density of ∼12–16 A/mm, breakdown field of ∼75 kV/cm, and electron drift velocity of ∼2 × 107 cm/s were determined in InN by applying 10 ns voltage pulses on fabricated test resistors. [ABSTRACT FROM AUTHOR]

Covalent organic frameworks (COFs) are new class of organic porous materials with tunable pore size and low weight density, demonstrating remarkable potential applications in gas storage, gas separation, and catalysis. The inherent periodic porosity of COF monolayers (MLs) establishes anchoring sites for single atoms. Using first-principles calculations, we study the structural and electronic properties of atom-embedded C 6 N 6 and B 6 O 6 MLs. Subsequently, the intercalation of atoms between C 6 N 6 and B 6 O 6 bilayers (BLs) and their heterostructure (HTS) are investigated. Our findings show the significant effects of embedded atoms on the structural parameters of the host material. Notably, the Li atom anchors within the pore region of C 6 N 6 ML without forming bonds, while it establishes two σ bonds with O atoms in B 6 O 6 ML. The Cs atom forms six bonds in both MLs and resides between layers in BLs. In the HTS, the Cs atom forms six bonds with N atoms of the C 6 N 6 layer, positioning in the middle of the layers. Calculations reveal that Li and Cs atoms induce a red shift in energy, leading to a semiconductor–metal transition. Conversely, the insertion of an F atom induces a blue shift in energy, creating a midgap state at the Fermi energy. [ABSTRACT FROM AUTHOR]

The monoclinic (In 0.25 Al 0.75) 2 O 3 alloy has been suggested as an ideal material to create monoclinic Ga 2 O 3 heterostructures, as it provides a close lattice match to β - Ga 2 O 3 along with a 1 eV conduction-band offset. Achieving intentional n -type doping in Ga 2 O 3 heterostructures is important for device applications, but this may be difficult due to the high Al content of this alloy. Here, we use density functional theory with a hybrid functional to investigate common donor dopants, in particular, Si, Sn, C, and Ge substituting on cation sites, and H interstitials, in In 2 O 3 and InAlO 3. We identify Si as the optimal donor, as it is a shallow donor for In concentrations above 14%. Its formation energy is also low, indicating that these donors will incorporate during growth. For higher In concentrations, Sn (above 33% In) and Ge (above 35% In) are also promising donors, with Sn having comparable formation energies to Si. [ABSTRACT FROM AUTHOR]

Covalent organic frameworks (COFs) are a class of intriguing materials with tunable electronic and optical properties. In this work, we investigate the electronic and optical properties of COFs embedded with hBN and graphene. Our results demonstrate that graphene integration enhances the ultraviolet and visible light absorption of C 6 N 6 and B 6 O 6 monolayers, while charge transfer in all COF/graphene heterostructures leads to the formation of a built-in electric field. Furthermore, we show that incorporating hBN into B 6 O 6 and C 6 N 6 heterostructures enables control of their bandgap through an applied electric field, resulting in a semiconductor-to-metal transition under moderate electric field strengths. Additionally, B 6 O 6 /hBN exhibits suitable band edge alignment for photocatalytic water splitting. These findings provide valuable insights into the electronic and optical properties of COF heterostructures and their potential applications in electronic and optoelectronic devices. Our study contributes to ongoing efforts in the design and development of novel COF and 2D material heterostructures for future electronic and photonic applications. [ABSTRACT FROM AUTHOR]

Loading of WS2 can greatly improve water splitting H2 generation efficiency of CdS in experiments. Here, we constructed WS2/CdS(100) and WS2/CdS(110) heterostructures with smaller mismatches and explored their interaction energy and band offset by first-principles calculations. Our calculation suggests that the WS2/CdS(100) interface with a stronger binding energy is more active in experiments, while the WS2/CdS(110) interface is metastable. The band alignment between CdS and WS2 is highly dependent on the orientation of the interfaces, and WS2/CdS(100) and WS2/CdS(110) belong to type-I and type-II band alignments, respectively. Therefore, a metal electrode and hole scavenger may be essential in experiments to help WS2/CdS(100) efficiently trap electrons, and a suitable substrate and an appropriate growth temperature are also needed to composite the CdS(110) surface to achieve a higher photocatalytic efficiency. In addition, we performed a detailed analysis of the macroscopic average potential and found that the calculated accuracy of potential difference across the heterostructures due to slab thickness is less than 80 meV at WS2/CdS interfaces. In total, our calculations not only explain the physical reasons for the increased efficiency of WS2/CdS, but also provide a detailed guideline for the design of a more efficient synergistic catalyst. [ABSTRACT FROM AUTHOR]

Understanding the mechanical and thermodynamic properties of transition-metal dichalcogenides (TMDs) and their heterostructures is pivotal for advancing the development of flexible semiconductor devices, and molecular dynamics (MD) simulation is widely applied to study these properties. However, current uncertainties persist regarding the efficacy of empirical potentials in MD simulations to accurately describe the intricate performance of complex interfaces within heterostructures. This study addresses these challenges by developing an interatomic potential based on deep neural networks and first-principles calculations. Specifically focusing on MoS2/WS2 heterostructures, our approach aims to predict Young's modulus and thermal conductivities. The potential's effectiveness is demonstrated through the validation of structural features, mechanical properties, and thermodynamic characteristics, revealing close alignment with values derived from first-principles calculations. A noteworthy finding is the substantial influence of the load direction on Young's modulus of heterostructures. Furthermore, our results highlight that the interfacial thermal conductance of the MoS2/WS2 heterostructures is considerably larger than that of graphene-based interfaces. The potential developed in this work facilitates large-scale material simulations, bridging the gap with first-principles calculations. Notably, it outperforms empirical potentials under interface conditions, establishing its significant competitiveness in simulation computations. Our approach not only contributes to a deeper understanding of TMDs and heterostructures but also presents a robust tool for the simulation of their mechanical and thermal behaviors, paving the way for advancements in flexible semiconductor device manufacturing. [ABSTRACT FROM AUTHOR]

Uniaxial strain has been widely used as a powerful tool for investigating and controlling the properties of quantum materials. However, existing strain techniques have so far mostly been limited to use with bulk crystals. Although recent progress has been made in extending the application of strain to two-dimensional van der Waals (vdW) heterostructures, these techniques have been limited to optical characterization and extremely simple electrical device geometries. Here, we report a piezoelectric-based in situ uniaxial strain technique enabling simultaneous electrical transport and optical spectroscopy characterization of dual-gated vdW heterostructure devices. Critically, our technique remains compatible with vdW heterostructure devices of arbitrary complexity fabricated on conventional silicon/silicon dioxide wafer substrates. We demonstrate a large and continuously tunable strain of up to − 0.15% at millikelvin temperatures, with larger strain values also likely achievable. We quantify the strain transmission from the silicon wafer to the vdW heterostructure, and further demonstrate the ability of strain to modify the electronic properties of twisted bilayer graphene. Our technique provides a highly versatile new method for exploring the effect of uniaxial strain on both the electrical and optical properties of vdW heterostructures and can be easily extended to include additional characterization techniques. [ABSTRACT FROM AUTHOR]

The efficient conversion of solar energy to chemical energy represents a critical bottleneck to the energy transition. Photocatalytic splitting of water to generate solar fuels is a promising solution. Semiconductor quantum dots (QDs) are prime candidates for light-harvesting components of photocatalytic heterostructures, given their size-dependent photophysical properties and band-edge energies. A promising series of heterostructured photocatalysts interface QDs with transition-metal oxides which embed midgap electronic states derived from the stereochemically active electron lone pairs of p-block cations. Here, we examine the thermodynamic driving forces and dynamics of charge separation in Sb2VO5/CdSe QD heterostructures, wherein a high density of Sb 5s2-derived midgap states are prospective acceptors for photogenerated holes. Hard-x-ray valence band photoemission spectroscopy measurements of Sb2VO5/CdSe QD heterostructures were used to deduce thermodynamic driving forces for charge separation. Interfacial charge transfer dynamics in the heterostructures were examined as a function of the mode of interfacial connectivity, contrasting heterostructures with direct interfaces assembled by successive ion layer adsorption and reaction (SILAR) and interfaces comprising molecular bridges assembled by linker-assisted assembly (LAA). Transient absorption spectroscopy measurements indicate ultrafast (<2 ps) electron and hole transfer in SILAR-derived heterostructures, whereas LAA-derived heterostructures show orders of magnitude differentials in the kinetics of hole (<100 ps) and electron (∼1 ns) transfer. The interface-modulated kinetic differentials in electron and hole transfer rates underpin the more effective charge separation, reduced charge recombination, and greater photocatalytic efficiency observed for the LAA-derived Sb2VO5/CdSe QD heterostructures. [ABSTRACT FROM AUTHOR]

Layered thin films of the ferroelectric perovskite Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCZT) and the ferromagnetic half-metal La0.80Sr0.20MnO3 (LSMO) are well-known multiferroic systems that show promise for spintronic applications. In this work, the structure–property relationships are explored in novel BCZT/LSMO thin film heterostructures with optimized ferroic properties. Epitaxial BCZT/LSMO thin film heterostructures are grown by varying the lattice mismatch strains on single crystal LaAlO3 (LAO) (100) and MgO (100) substrates using the pulsed laser deposition technique. The epitaxial strain in the films gives rise to a tetragonal distortion of the BCZT and LSMO unit cells and significantly affects their magnetotransport and magnetodielectric properties. The BCZT/LSMO/LAO heterostructure exhibits a colossal magnetoresistance effect due to a large out-of-plane tensile strain, which induces enhanced carrier hopping in the LSMO layer as compared to the BCZT/LSMO/MgO film. The larger tetragonal distortion of the BCZT unit cell in BCZT/LSMO/MgO contributes to higher dielectric permittivity, with a greater dielectric maxima temperature and freezing temperature. Magnetodielectric measurements reveal a hitherto unobserved giant magnetodielectric effect in the BCZT/LSMO/MgO film, attributed to a large in-plane strain, which induces interfacial polarization distortion at the interfacial layer. Overall, this work elucidates the unique strain and charge-mediated cross-coupled phenomena of magnetic and electric orders in multiferroic thin film heterostructures, which are critical for their technological applications. [ABSTRACT FROM AUTHOR]

We report on the magnetic coupling behavior in all-ferromagnetic La0.7Sr0.3MnO3/SrRuO3 (LSMO/SRO) heterostructures deposited on the SrTiO3 (111) substrate, where the interface leads to an enhanced exchange field as compared to the one deposited on SrTiO3 (001). Importantly, high-resolution scanning transmission electron microscopy reveals distinct interface structures of the (111) heterostructures depending on the growth sequence. The heterostructure with an SRO bottom layer shows an atomically flat and abrupt interface, while the one with an LSMO bottom layer shows a deformed interface due to the surface roughening of LSMO deposited directly on SrTiO3 (111). As a result, the heterostructure with an abrupt interface exhibits a robust antiferromagnetic coupling between LSMO and SRO, while the one with a rough interface shows negligible magnetic coupling. Our results demonstrate the key role of an abrupt interface in determining the magnetic properties of oxide heterostructures. [ABSTRACT FROM AUTHOR]

Considering the strong built-in electric field caused by polarization in wurtzite nitride heterostructures, the energy levels and wave functions of the two-dimensional electrons in AlyGa1−yN back-barrier Al2O3/InxAl1−xN/GaN heterostructures are calculated using the finite element difference method. The dispersion relations and electrostatic potentials of optical phonons are obtained by the transfer matrix method. The electron mobility under optical phonon scattering is studied based on the theory of Lei–Ting force balance equation. The influences of AlyGa1−yN back barrier, ternary mixed crystal effect, and size effect are also analyzed by comparing with the Al2O3/InxAl1−xN/GaN heterostructure without back barrier. It is found that the introduction of a back barrier can attenuate the effect of gate-insulating layer, but enhance the effect of barrier and channel layers on electronic states. Then, the interaction between electrons and optical phonons is weakened, so the electron mobility in AlyGa1−yN back-barrier Al2O3/InxAl1−xN/GaN heterostructure is higher than that in Al2O3/InxAl1−xN/GaN structure under the same conditions. It is also found that using a thinner AlyGa1−yN film with y = 0.25 as the back-barrier layer of Al2O3/InxAl1−xN/GaN heterostructure is more conducive to improving 2DEG mobility. These conclusions can provide references for the preparation of InxAl1−xN/GaN heterojunction devices. [ABSTRACT FROM AUTHOR]

In this work, the value and the polarity of the spontaneous and piezoelectric polarization have been investigated, as the use of two different reference structures for wurtzite-type group-III nitrides, namely, the zinc-blende and the layered-hexagonal crystal lattice, have resulted in different predictions. It was found that although the differences in value and polarity of the polarization for heterostructures such as wurtzite Al1−xScxN/GaN lead to similar interface sheet charges, a significant mismatch is observed when polarization reversal is considered. The interface sheet charge predicted before and after the polarization reversal in the wurtzite Al1−xScxN layer on GaN using the zinc-blende lattice as a reference predominantly shows a change in sign. When using the layered-hexagonal lattice as a reference, not only is the same polarity of the interface sheet charge maintained after polarization reversal, but it is even 30 times larger. In this case, the giant and positive spontaneous polarization values for metal-polar Al1−xScxN extracted from the ferroelectric switching, as well as the alignment of the piezoelectric polarization to it, were observed to be consistent with the predictions referenced to the layered-hexagonal lattice. Thus, it is concluded that the layered-hexagonal reference is not only more suitable for predicting the ferroelectric properties of wurtzite Al1−xScxN but should also be the correct reference when considering polarization reversal in heterostructures. If the significant increase in the interface sheet charge after polarization reversal is experimentally detected, it will allow the design and fabrication of novel devices for future high-frequency and power electronics applications. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) transition metal dichalcogenides with 2H-phases, as a unique platform of valleytronics, display valley polarization and the well-known anomalous valley Hall effect when stacking with 2D magnetic substrates. In this study, we employ first-principles calculations to investigate the magnetic states, band structures, and magnetic proximity-dependent valley properties of 2D van der Waals heterostructures Cr2Ge2Te6/2H-MX2 (M = Mo, W, and X = S, Se, Te). Our findings reveal that the heterostructures possess stacking-dependent spontaneous valley polarization as well as pristine perpendicular magnetic anisotropy. Additionally, the Berry curvature and circular polarization demonstrate the presence of spin–momentum coupling characteristics, while the calculated non-zero Hall voltage indicates that the anomalous valley Hall effect can be achieved in valley-polarized systems. Furthermore, due to the strain effect and the electronic polarization at the interface, Cr2Ge2Te6/2H-MX2 heterostructures undergo the transition from semiconductors to semimetals upon substitution of early chalcogen elements. These calculations provide valuable insights for practical applications of valleytronics in 2D van der Waals heterostructure systems. [ABSTRACT FROM AUTHOR]

Electronic relaxation dynamics of solution-phase redox-exfoliated molybdenum disulfide (MoS2) monolayer and multilayer ensembles are described. MoS2 was exfoliated using polyoxometalate (POM) reductants. This process yields a colloidal heterostructure consisting of MoS2 2D sheet multilayers with surface-bound POM complexes. Using two-dimensional electronic spectroscopy, transient bleaching and photoinduced absorption signals were detected at excitation/detection energies of 1.82/1.87 and 1.82/1.80 eV, respectively. Approximate 100-fs bandgap renormalization (BGR) and subsequent defect- and phonon-mediated relaxation on the picosecond timescale were resolved for several MoS2 thicknesses spanning from 1 to 2 L to ∼20 L. BGR rates were independent of sample thickness and slightly slower than observations for chemical vapor deposition-grown MoS2 monolayers. However, defect-mediated relaxation accelerated ∼10-fold with increased sample thicknesses. The relaxation rates increased from 0.33 ± 0.05 to 1.2 ± 0.1 and 3.1 ± 0.4 ps−1 for 1–2 L, 3–4 L, and 20 L fractions. The thicknesses-dependent relaxation rates for POM-MoS2 heterostructures were modeled using a saturating exponential function that showed saturation at thirteen MoS2 layers. The results suggest that the increased POM surface coverage leads to larger defect density in the POM-MoS2 heterostructure. These are the first descriptions of the influence of sample thickness on electronic relaxation rates in solution-phase redox-exfoliated POM-MoS2 heterostructures. Outcomes of this work are expected to impact the development of solution-phase exfoliation of 2D metal-chalcogenide heterostructures. [ABSTRACT FROM AUTHOR]

In this research, we utilized density functional theory (DFT) computations to perform ab initio molecular dynamics simulations and static calculations on graphene, hexagonal boron nitride, and their heterostructures, subjecting them to strains, perturbations, twist angles, and defects. The gathered energy, force, and virial information informed the creation of a training set comprising 1253 structures. Employing the Neural Evolutionary Potential framework integrated into Graphics Processing Units Molecular Dynamics, we fitted a machine learning potential (MLP) that closely mirrored the DFT potential energy surface. Rigorous validation of lattice constants and phonon dispersion relations confirmed the precision and dependability of the MLP, establishing a solid foundation for subsequent thermal transport investigations. A further analysis of the impact of twist angles uncovered a significant reduction in thermal conductivity, particularly notable in heterostructures with a decline exceeding 35%. The reduction in thermal conductivity primarily stems from the twist angle-induced softening of phonon modes and the accompanying increase in phonon scattering rates, which intensifies anharmonic interactions among phonons. Our study underscores the efficacy of the MLP in delineating the thermal transport attributes of two-dimensional materials and their heterostructures, while also elucidating the micro-mechanisms behind the influence of the twist angle on thermal conductivity, offering fresh perspectives for the design of advanced thermal management materials. [ABSTRACT FROM AUTHOR]

Sc0.18Al0.82N/GaN with state-of-the-art x-ray diffraction figures of merit grown by metal modulated epitaxy under metal-rich conditions and a low substrate temperature of 400 °C is demonstrated to have improved crystalline order [250 arc sec for the (0002) reflection and 469 arc sec for the (10 1 ¯ 5)] compared to a previous state-of-the-art sample grown at a more conventional temperature of 650 °C. While both samples show a columnar structure, the higher substrate temperature sample has a good symmetric rocking curve (RC) of 229 arc sec, but unlike the lower temperature sample, the RC of the (10 1 ¯ 5) asymmetric reflection could not be measured, indicating a more columnar structure common among ScAlN films. Local lattice constant maps (LLCMs) from 4D-STEM depict abrupt strain relaxation within ∼2 nm from the ScAlN/GaN interface for the sample grown at Tsub = 400 °C. Since these LLCMs suggest a lattice mismatch in the a-lattice constant, and since the films show a sudden roughening, the composition for lattice match to GaN may be less than the accepted 18%–20% Sc, consistent with the average GaN lattice match from lattice constant values reported in the literature of 12%. Compared to traditional III-Nitrides, ScAlN films have substantially more screw and mixed-type threading dislocations, suggesting substantial shear forces that result in significant twist and distortion leading to orthorhombic diffraction patterns as viewed from plan-view TEM in the Tsub = 650 °C sample. These results offer the possibility of ScAlN integration into low-thermal-budget processes including CMOS but further indicate that structural understanding of ScAlN remains lacking. [ABSTRACT FROM AUTHOR]

We have grown and characterized (110)-oriented YBa2Cu3O7−x (YBCO)/PrBa2(Cu0.8Ga0.2)3O7−x (PBCGO) bilayer and YBCO/PBCGO/YBCO trilayer heterostructures, which were deposited by pulsed laser deposition technique for the nanofabrication of (110)-oriented YBCO-based superconductor (S)/insulator (I)/superconductor (S) tunneling vertical geometry Josephson junction and other superconductor electronic devices. The structural properties of these heterostructures, investigated through various x-ray diffraction techniques (profile, x-ray reflectivity, pole figure, and reciprocal mapping), showed (110)-oriented epitaxial growth with a preferred c-axis-in-plane direction for all layers of the heterostructures. The atomic force microscopy measurement on the top surface of the heterostructures showed crack-free and pinhole-free, compact surface morphology with about a few nanometer root mean square roughness over the 5 × 5 μm2 region. The electrical resistivity measurements on the (110)-direction of the heterostructures showed superconducting critical temperature (Tc) values above 77 K and a very small proximity effect due to the interfacial contact of the superconducting YBCO layers with the PBCGO insulating layer. Raman spectroscopy measurements on the heterostructures showed the softening of the Ag-type Raman modes associated with the apical oxygen O(4) and O(2)-O(3)-in-phase vibrations compared to the stand-alone (110)-oriented PBCGO due to the residual stress and additional two Raman modes at ∼600 and ∼285 cm−1 frequencies due to the disorder at the Cu–O chain site of the PBCGO. The growth process and structural, electrical transport, and Raman spectroscopy characterization of (110)-oriented YBCO/PBCGO bilayer and YBCO/PBCGO/YBCO trilayer heterostructures are discussed in detail. [ABSTRACT FROM AUTHOR]

The effect of the YBCO superconducting (SC) state on the magnetic properties of as-grown YBCO/Co/IrMn heterostructures has been systematically studied using magnetometry and ferromagnetic resonance. The obtained data showed that the superconductivity of the YBCO substrate strongly affects the ferromagnetic properties of the deposited Co layer deeper (up to 50 nm) than the coherence length of the YBCO (≃ 4 nm) by an exchange interaction between the Co magnetic moments and the superconducting pairs at the YBCO/Co interface. The interfacial exchange interaction, switched on while the YBCO enters the SC state, pins Co spins and yields an enhancement of the Co magnetic properties. [ABSTRACT FROM AUTHOR]

2D lateral heterostructures possess atomically sharp lateral interfaces, while understanding of their ultrafast photocarrier dynamics from a spatiotemporal viewpoint is rather elusive. In this study, we have investigated the spatiotemporal evolution of photocarrier dynamics across the 1D lateral interface of a WS2–ReS2 2D lateral heterostructure utilizing femtosecond laser pump–probe. The nontrivial band offset across the 1D lateral interface markedly mediates the spatiotemporal photocarrier transfer and transport processes. Subsequently, a hole accumulation region on the WS2 side and an electron accumulation region (1DEG) on the ReS2 side have been spatially identified by correlating ultrafast photocarrier signals. The measured width of the unilateral depletion region is 1360 ± 160 nm. Our work has provided substantial insights into mediated photocarrier dynamics in the 2D lateral heterostructure, which will benefit explorations in 2D interfacial physics and 2D lateral optoelectronic devices. [ABSTRACT FROM AUTHOR]

MXene is investigated as an electrode material for different energy storage systems due to layered structures and metal-like electrical conductivity. Experimental results show MXenes possess excellent cycling performance as anode materials, especially at large current densities. However, the reversible capacity is relatively low, which is a significant barrier to meeting the demands of industrial applications. This work synthesizes N-doped graphene-like carbon (NGC) intercalated Ti3C2Tx (NGC-Ti3C2Tx) van der Waals heterostructure by an in situ method. The as-prepared NGC-Ti3C2Tx van der Waals heterostructure is employed as sodium-ion and lithium-ion battery electrodes. For sodium-ion batteries, a reversible specific capacity of 305 mAh g-1 is achieved at a specific current of 20 mA g-1, 2.3 times higher than that of Ti3C2Tx. For lithium-ion batteries, a reversible capacity of 400 mAh g-1 at a specific current of 20 mA g-1 is 1.5 times higher than that of Ti3C2Tx. Both sodium-ion and lithium-ion batteries made from NGC-Ti3C2Tx shows high cycling stability. The theoretical calculations also verify the remarkable improvement in battery capacity within the NGC-Ti3C2O2 system, attributed to the additional adsorption of working ions at the edge states of NGC. This work offers an innovative way to synthesize a new van der Waals heterostructure and provides a new route to improve the electrochemical performance significantly.

Binary kagome compounds TmXn (T = Mn, Fe, Co; X = Sn, Ge; m:n = 3:1, 3:2, 1:1) have garnered recent interest owing to the presence of both topological band crossings and flatbands arising from the geometry of the metal-site kagome lattice. To exploit these electronic features for potential applications in spintronics, the growth of high-quality heterostructures is required. Here, we report the synthesis of Fe/FeSn and Co/FeSn bilayers on Al2O3 substrates using molecular beam epitaxy to realize heterointerfaces between elemental ferromagnetic metals and antiferromagnetic kagome metals. Structural characterization using high-resolution x-ray diffraction, reflection high-energy electron diffraction, and electron microscopy reveals that the FeSn films are flat and epitaxial. Rutherford backscattering spectroscopy was used to confirm the stoichiometric window where the FeSn phase is stabilized, while transport and magnetometry measurements were conducted to verify metallicity and magnetic ordering in the films. Exchange bias was observed, confirming the presence of antiferromagnetic order in the FeSn layers, paving the way for future studies of magnetism in kagome heterostructures and potential integration of these materials into devices. [ABSTRACT FROM AUTHOR]

Layered franckeite is a natural superlattice composed of two alternating layers of different compositions, SnS 2 - and PbS-like. This creates incommensurability between the two species along the planes of the layers, resulting in spontaneous symmetry-break periodic ripples in the a-axis orientation. Nevertheless, natural franckeite heterostructure has shown potential for optoelectronic applications mostly because it is a semiconductor with 0.7 eV bandgap, air-stable, and can be easily exfoliated down to ultrathin thicknesses. Here, we demonstrate that few-layer franckeite shows a highly anisotropic nonlinear optical response due to its lattice structure, which allows for the identification of the ripple axis. Moreover, we find that the highly anisotropic third-harmonic emission strongly varies with material thickness. These features are further corroborated by a theoretical nonlinear susceptibility model and the nonlinear transfer matrix method. Overall, our findings help to understand this material and propose a characterization method that could be used in other layered materials and heterostructures to assign their characteristic axes. [ABSTRACT FROM AUTHOR]

Transition metal oxides (TMOs) demonstrate a broad spectrum of properties encompassing electronic correlations, anisotropic transport, magnetism, and optical behavior. The anisotropy arises from both intrinsic crystal symmetry and extrinsic factors like epitaxial strain and structural asymmetry at TMO interfaces. Weiss and Neel's work has elucidated anisotropic magnetic behavior in antiferromagnetic (AFM) materials. AFM TMOs exhibit unique magnetotransport behavior, including weak antilocalization (WAL) and anisotropic magnetoresistance (AMR). Understanding the magnetic structure and band topology in AFM perovskites and their interfaces enables the tailored design of materials for spintronics and energy conversion. In few interfaces lacking inversion symmetry, Rashba spin–orbit coupling (SOC) induces WAL, a quantum correction in conductivity in a two-dimensional electronic system. Electron accumulation and charge transfer across 3d, 5d transition metal-based perovskite interfaces affect WAL and AMR, as observed in 3d/3d and 3d/5d AFM heterostructures, respectively. Advancements in spintronics rely on exploring spin-dependent transport anisotropy. This review focuses on various scattering mechanisms, categorized as extrinsic and intrinsic, in anisotropic transport, particularly in 3d/5d AFM superlattices. The WAL scattering mechanism depends on both intrinsic factors related to Rashba SOC-induced band topology and extrinsic sources like spin impurities and lattice ions. Moreover, the investigation into AMR mechanisms involves the application of impurity-based extrinsic scattering models, which are aligned with the Rashba and Dresselhauss models on Fermi surfaces. This exploration specifically targets the interface of two-band insulators, exemplified by LaAlO3/SrTiO3 and LaVO3/KTaO3. Furthermore, this model achieves comprehensive coverage, extending its applicability to 3d/5d AFM heterostructures like LaMnO3/SrIrO3 and CaMnO3/CaIrO3. Additionally, the intrinsic scattering mechanism tied to Berry phase effects related to band topology is studied, focusing on the CaMnO3/CaIrO3 superlattice. Despite manipulation challenges stemming from reduced stray fields, AFM materials show potential in interface physics and applications within the realm of spintronics. [ABSTRACT FROM AUTHOR]

The high built-in polarization field is a fingerprint of III-nitride heterostructures. Alloy composition and doping profile significantly affect the magnitude of the electric field present in subsequent layers, but the sign of the electric field is usually defined by substrate polarity and external bias. Here, we propose to utilize acceptor and donor doping concentrations exceeding 1020 cm−3 to obtain a high junction field that can solely abolish built-in polarization for a polar (0001) InGaN/GaN quantum well (QW). We have used photoluminescence (PL), time-resolved PL (TRPL), and contactless electroreflectance in order to gain insight into the strength of the electric field present in the grown heterostructures. Good match between expected and measured electric field values was obtained. A dramatic decrease in the luminescence lifetime for a flat QW was confirmed using TRPL. The presented results open a way to realize devices that profit from the low built-in field, like photodetectors, using abundant polar substrates. [ABSTRACT FROM AUTHOR]

Using a molecular beam epitaxy technique, we experimentally demonstrate a multiferroic heterostructure consisting of metastable ferromagnetic Co 3 Mn on piezoelectric Pb(Mg 1 / 3 Nb 2 / 3 )O 3 –PbTiO 3 (PMN-PT). Inserting a 2-nm-thick Fe layer between Co 3 Mn and PMN-PT(001) allows the formation of bcc Co 3 Mn layers even at an extremely low growth temperature of ∼ 80 ° C. Upon increasing this temperature to 200 ° C, a bcc Co 3 Mn/Fe/PMN-PT(001) multiferroic heterostructure with a relatively large saturation magnetization of ∼ 1680 kA/m and an atomically flat interface is obtained, resulting in an obvious converse magnetoelectric (CME) effect. The large CME effect originates mainly from the strain-induced modulation of the magnetic anisotropy energy, supported by the first-principles calculations. [ABSTRACT FROM AUTHOR]

The recent discovery of inherently stable two-dimensional (2D) transition-metal dichalcogenides (TMDs) provides a unique platform for spintronic devices. However, its efficacy for electric detection by spin Hall magnetoresistance (SMR) has not been established yet. In this work, we report on SMR in 2D TMDs/ferromagnet heterostructures, i.e., PtSe 2 /NiFe (Py), whose magnitude reaches the maximum with bilayer PtSe 2. Notably, the SMR value in bilayer PtSe 2 /Py heterostructures undergoes a sign change with increasing Py thickness. For thinner Py samples, the SMR rapidly decreases with increasing Py thickness, eventually changing from positive to negative. In the case of intermediate Py thicknesses, the SMR consistently exhibits negative behavior. However, for thicker Py samples, the negative SMR values gradually decrease. This complex behavior is attributed to the dominant and competing mechanisms that contribute to SMR, including the spin Hall effect (or Rashba-induced effect) and its inverse effect, the orbital Hall effect and its inverse effect, as well as interfacial spin–orbit-coupling-induced spin-current-to-charge-current conversion. These findings would expand the arsenal for advanced spintronic applications based on 2D TMDs. [ABSTRACT FROM AUTHOR]

Graphene has been a subject of great interest not only due to its fascinating properties but also for being the pioneer among 2D van der Waals (vdW) materials. Hexagonal boron nitride, an isomorph of graphene and a wide gap insulator, is commonly referred to as white graphene. The combination of the insulating hexagonal boron nitride (h-BN) with other crystals to form heterostructures provide a path for engineering and manipulating new physics and device properties. In this work, we investigate the vdW heterostructures formed by assembling h-BN and lizardite, a clay-mineral that is abundant in nature and represents the most stable polymorph of the serpentine family. The optoelectronic properties of three distinct heterostructures are presented to discern the characteristics of the systems. We observe that unlike lizardite and h-BN which are insulators, all the three heterostructures exhibit a semiconducting nature. The direct gap of the heterostructure in which two h-BN sheets are simultaneously placed above and below the octahedral and tetrahedral layers also makes it relevant for optoelectronic devices. Additionally, unlike lizardite, the heterostructures demonstrate a polarization-dependent optical properties. The study of the assembled structures combining the clay-mineral with h-BN not only widens the spectrum of vdW heterostructures but also explores their potential within the context of the serpentine family. [ABSTRACT FROM AUTHOR]

Control over the two-dimensional electron gas (2DEG) in AlGaN/GaN heterostructures is crucial for their practical applications in current semiconducting devices. However, the oxide surface structures inducing 2DEG are still ambiguous because oxide-stoichiometry (OS) matching structures possess occupied surface donor states at 1.0–1.8 eV below the conduction band minimum of bulk but are usually not available in energy than electron counting (EC) rule structures. In this work, a global optimization algorithm was introduced to explore the possible oxidation structures on GaN (0001) and AlN (0001) surfaces; the method was demonstrated to be available due to the fact that the reported oxidized structures were reproduced at each stoichiometry. Interestingly, the two similar oxide structures with close energy were found in each oxide-bilayer, which can be used to clarify the experimental observations of disordered surface oxide layers below 550 °C. Additionally, new stable oxidation structures with low surface energy were proposed. Interestingly, the new OS matching structures are proposed with remarkably lower energy than EC rule structures under cation-rich and oxygen-poor conditions, which is caused by the large formation enthalpy of Al2O3 and Ga2O3. Further electronic structure calculations demonstrate that the new OS structures possess highest occupied states above the half of the gap and are the origin of 2DEG in AlGaN/GaN heterostructures. [ABSTRACT FROM AUTHOR]

Ultrafast optically excited ferromagnetic (FM)/nonmagnetic (NM) multilayer heterostructures have been demonstrated recently as efficient, high-power, and broadband sources of terahertz (THz) electromagnetic radiation. Since these spintronic THz emitters exploit the conversion from ultrafast spin to charge current, either in bulk or at the interface, the THz pulses inhere all the characteristics of the involved mechanisms and dynamics associated with spin-charge interconversion processes. Deconvolving the same requires meticulous and careful experimentation and analysis. In this article, we review the current state-of-the-art in this field and provide a perspective on the emerging phenomena, which are prospering as new research avenues and demonstrate application potential for futuristic THz technologies. In the process of developing efficient spintronic THz emitters by optimizing various conditions including those with material parameters and excitation light, it turns out that THz emission spectroscopy itself can be a unique experimental tool for probing microscopic dynamical magnetic and spintronic effects, induced by femtosecond laser pulse excitation, in a noncontact and noninvasive manner. Several breakthroughs can be listed from the literature in this regard from the last decade. Just recently, ultrafast orbitronics is another dimension that is taking shape and will impact the field immensely. A fair account to this topic is also presented in the article. [ABSTRACT FROM AUTHOR]

The formation of a two-dimensional electron gas (2DEG) at the GaN (0001)/AlN interface holds significant implications for GaN-based high-voltage and high-frequency (RF) devices. Due to the promising results provided by the addition of a thin layer of AlN in metal–oxide-semiconductor channel high-electron-mobility transistor devices, this interface can be found in both the access region and near the dielectric gate. Recent ab initio simulations shed light on the crucial role played by spontaneous and piezoelectric polarizations within polar GaN and AlN crystals in driving the formation of the 2DEG. This study explores the underlying mechanisms behind the 2DEG formation and investigates the impact of fixed charges and additional layers, like Al 2 O 3 , on the carrier concentration. Consistent with the literature, our findings highlight the predominant role of polarizations within III–V materials in the formation of the 2DEG. Moreover, we examine the influence of fixed charges on the AlN surface, revealing their ability to accumulate or deplete the 2DEG, while maintaining charge conservation through the emergence of a new two-dimensional charge gas on the AlN surface. Additionally, we explore the effects of incorporating a β -Al 2 O 3 crystal layer on the GaN/AlN structure, finding that the 2DEG's carrier density is reduced, yet not entirely eliminated, while a significant positive charge concentration at the AlN/Al 2 O 3 interface pins the Fermi level. This comprehensive investigation contributes to our understanding of microscopic phenomena in III–V heterostructures, paving the way for future advancements and applications in power electronics. [ABSTRACT FROM AUTHOR]

The manipulation of spin–orbit torque (SOT) manifests enormous potentiality in the field of spintronics due to virtues of low power consumption, ultrafast spin-flips, and high-density integration. Increaser the spin hall angle of the spin source layer or the SOT efficiency are the key approaches of achieving low power spintronics. Here, we report an enhancement of spin–orbit torques in Ta/Co/Pt heterostructures using low-voltage ionic liquid gating. The effective spin Hall angle increased threefold with an applied voltage of 2 V. As expected, the enhanced spin Hall angle lowers the critical current density by 66.7% (1.14 × 107 to 3.80 × 106 A cm−2). By the lock-in harmonic Hall voltage measurements, the outstanding performance of manipulation of the spin–orbit coupling originates from the electrostatic doping interracially by the ionic liquid. In addition to the significant fundamentals, our work could be feasibly wielded toward the spintronics such as memory and logic devices in the behaviors of energy-efficient and impressive tunability. [ABSTRACT FROM AUTHOR]

In the pursuit of developing high-performance low-dimensional spintronic devices, two-dimensional van der Waals heterostructures comprising non-magnetic nitride and ferromagnetic materials have emerged as a crucial area of investigation. This paper proposes a novel structure that employs hexagonal two-dimensional semiconductor GaN flanked by two half-metallic two-dimensional CrN layers. The stability of the proposed structure is verified via first-principles calculations, which indicate good thermodynamic and magnetic stability. The transport characteristics of electrons in the structure are analyzed through the Band structures and density of states. Specifically, the study examines the spin polarizability of parallel and anti-parallel magnetic configurations of the CrN/GaN/CrN vdW heterostructure, and the results demonstrate a significant spin valve effect. Overall, the study establishes the potential of the CrN/GaN/CrN vdW heterostructure as a candidate for the development of innovative spintronic devices. [ABSTRACT FROM AUTHOR]

Colloidal quantum confined semiconductor-metal heterostructures are promising candidates for solar energy conversion because their light absorbing semiconductor and catalytic components can be independently tuned and optimized. Although the light-to-hydrogen efficiencies of such systems have shown interesting dependences on the morphologies of the semiconductor and metal domains, the mechanisms of such dependences are poorly understood. Here, we use Pt tipped 0D CdS quantum dots (with ∼4.6 nm diameter) and 1D CdS nanorods (of ∼13.8, 27.8, 66.6, and 88.9 nm average rod lengths) as a model system to study the distance-dependence of charge separation and charge recombination times and their impacts on photo-driven H2 production. The H2 generation quantum efficiency increases from 0.2% ± 0.0% in quantum dots to 28.9% ± 0.4% at a rod length of 28 nm and shows negligible changes at longer rod lengths. The half-life time of electron transfer from CdS to Pt increases monotonically with rod length, from 0.7 ± 0.1 in quantum dots to 170.2 ± 29.5 ps in the longest rods, corresponding to a slight decrease in electron transfer quantum efficiency from 92% to 81%. The amplitude-weighted average lifetime of charge recombination of the electron in Pt with the hole in CdS increases from 4.7 ± 0.4 µs in quantum dots to 149 ± 34 µs in 28 nm nanorods, and the lifetime does not increase further in longer rods, resembling the trend in the observed H2 generation quantum efficiency. Our result suggests that the competition of the charge recombination process with the hole removal by the sacrificial electron donor plays a dominant role in the observed nanorod length dependent overall light driven H2 generation quantum efficiency. [ABSTRACT FROM AUTHOR]

Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them. [ABSTRACT FROM AUTHOR]

Perfect light transmission in metamaterials typically experiences a frequency shift as the incident angle of the wave increases, limiting their applicability across wide angles. One-dimensional photonic crystal heterostructures, with elliptic-shaped equi-frequency contours, exhibit angle-in sensitive properties. However, an inevitable blue shift in the optical response still occurs as the incident angle increases. In this work, we present two photonic crystal heterostructures, one of which incorporates the optical phase-change material Sb2S3. By joining two heterostructures with distinct Zak phases, we achieve perfect light transmission. Specifically, as incident angle of wave increases, the transmission peak can be strictly maintained without a frequency shift by tuning the phase (refractive index) of Sb2S3. Moreover, by combining the heterostructures with a thin silver film, we demonstrate a Tamm plasmon polariton mode with angle-insensitive properties, facilitating angle-tolerant light absorption. Our work offers an innovative approach to designing highly angle-tolerant and tunable devices, which could be applied in various fields such as telecommunications, sensing, and imaging systems, where maintaining performance across a wide range of incident angles is crucial. [ABSTRACT FROM AUTHOR]

[Display omitted] Combining interfacial oxygen vacancy engineering with a built-in electric field (BEF) technique is an efficient way to build efficient and practical electrocatalytic water-splitting catalysts. In this study, a Fe 3 O 4 -FeSe 2 heterojunction catalyst with oxygen vacancies supported on reduced graphene oxide (rGO) was designed and successfully fabricated using a simple two-step hydrothermal method. Owing to the different Fermi levels of Fe 3 O 4 and FeSe 2 , a BEF was generated at the interface, which enhanced the separation of negative and positive charges, thus optimizing the adsorption of hydrogen/oxygen intermediates on the heterostructures and improving the activity of the catalyst. Experimental results show that Fe 3 O 4 -FeSe 2 /rGO/NF exhibits excellent hydrogen and oxygen evolution performances, with low overpotentials of 234/300 mV at 100 mA⋅cm−2. A water electrolyzer assembled with Fe 3 O 4 -FeSe 2 /rGO/NF as both the anode and cathode requires only a small potential of 1.78 V to reach a current density of 100 mA⋅cm−1. This study provides an innovative approach for constructing a catalyst with excellent electrocatalytic performance for overall water splitting. [ABSTRACT FROM AUTHOR]

[Display omitted] • Heterostructures of the three-dimensional spindle shape were successfully synthesized. • Bimetallic sulfides driven by topological sulfidation of bimetallic MOFs. • DFT reveals electronic coupling at the atomic/orbital level. • Heterogeneous interfaces provide efficient electron tuning engineering. Rational design and preparation of a multiphase electrocatalyst for hydrogen evolution reaction (HER) has become a hot research topic, while applicable and pH versatility of vanadium tetrasulfide (VS 4) and heptairon octasulfide (Fe 7 S 8) composites have rarely been reported. Here, the facile topological sulfide self-template sacrifice method using FeV bimetallic MOFs is designed to obtain Fe 7 S 8 coupled with VS 4 heterostructures, enhancing the electron precipitation in the catalysts and attracts electrons to migrate. According to DFT simulations, the electronic coupling at the atomic orbital level and the modulation of interfacial electrons among various interfaces play a crucial role in enhancing the intermediate state process of the hydrogen evolution reaction (HER) across the entire pH range, promoting the optimal d-band centroid value (ε d). Reassuringly, the prepared 3D Fe 7 S 8 /VS 4 electrodes possessed excellent performances of η 10 = 53 mV, η 10 = 135 mV and η 10 = 38 mV in a conventional three-electrode configuration in a 1 M KOH, 1 M Na 2 SO 4 , and 0.5 M H 2 SO 4 , and the stabilized currents can all be maintained for 48 h. This innovative design of in situ heterostructured materials constructed from dual transition metal sulfides provides inspiring ideas for the preparation of all-pH catalysts. [ABSTRACT FROM AUTHOR]

A novel nanohybrid architecture comprising an N -doped carbon hollow nanorod housing a semi-coherent Co-Ni/Co 6 Mo 6 C heterojunction was developed for reversible oxygen catalysis. [Display omitted] • N -doped carbon nanorod housing a semi-coherent Co-Ni/Co 6 Mo 6 C heterojunction. • The introduction of Ni sites facilitates directed charge migration. • The semi-coherent interface provides efficient pathways for charge transfer. To achieve high-performance Zn-air batteries (ZABs), the development of bifunctional air electrodes capable of efficiently mediating both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) is imperative. In this study, we present an N -doped carbon hollow nanorod encapsulating a semi-coherent Co-Ni/Co 6 Mo 6 C heterojunction, tailored for reversible oxygen catalysis. This nanohybrid demonstrated an ORR half-wave potential of 0.907 V alongside an OER overpotential of η 10 = 352 mV. When incorporated into ZABs, this catalyst exhibited extraordinary performance metrics, including a high-power density of 343.7 mW/cm2, a specific capacity of 681 mAh/g Zn , and enhanced durability. The distinctive electric field within the heterojunction facilitated electron transfer across the semi-coherent interface during reversible oxygen electrocatalysis, enhancing the adsorption and release of active intermediates. Thus, this heightened ORR-OER catalytic efficiency culminated in superior ZABs performance. Our findings afford a pivotal design paradigm for the advancement of productive bifunctional catalysts within the field of energy conversion technologies. [ABSTRACT FROM AUTHOR]

In this paper, detailed models of GaTe/XSe heterojunctions are constructed and geometrically optimised. The GaTe/InSe(X = Zn, In) heterojunction is calculated to be a Type-II direct bandgap semiconductor with a forbidden bandwidth of 1.26 eV based on the DFT study, while the GaTe/ZnSe heterojunction behaves as a Type-II indirect bandgap semiconductor with a forbidden bandwidth of 0.899 eV. The forbidden bandwidth reaches its maximum value at 2% of tensile strain. When the compressive strain reaches −8%, the forbidden bandwidth is 0 and the heterojunction is converted from a semiconductor to a conductor. The analysis of the absorption spectra of GaTe/InSe and GaTe/ZnSe heterojunctions shows that both heterojunctions increase the absorption in the visible region as well as broaden the absorption range of the spectrum. Therefore, GaTe/InSe heterojunctions are useful in the field of optoelectronic devices. • The band gap width of the GaTe/InSe heterojunction is calculated to be 1.254 eV, and this heterojunction is a direct band gap semiconductor. The band gap width of the GaTe/ZnSe heterojunction is 0.899 eV, and this material is an indirect band gap semiconductor. • GaTe/ZnSe and GaTe/InSe heterojunctions have good optoelectronic properties with smaller bandgap widths and a wider range of light absorption. [ABSTRACT FROM AUTHOR]

The NiVO 3 @CoNi-MOF/AC with enhanced kinetics and optimized charge storage behavior demonstrate excellent electrochemical performance. The asymmetric supercapacitor assembled by the NiVO 3 @CoNi-MOF/AC and AAC presents outstanding energy storage performance and is superior to many currently reported similar devices. [Display omitted] • By an ingenious morphology control strategy, the NiVO 3 @CoNi-MOF heterostructures are successfully anchored on the carbon cloth. • The NiVO 3 coating effectively boosts the kinetics of CoNi-MOF, optimizing the charge storage behavior and achieving efficient oxygen evolution reaction. • The NiVO 3 @CoNi-MOF//AAC asymmetric supercapacitors exhibit excellent rate capability, cycle stability and energy storage performance. Binder-free self-supported carbon cloth electrode provides novel strategies for the preparation of MOFs, effectively improving the conductivity and promoting charge transfer. Combining MOFs with vanadate to form a unique heterogeneous structure provides a large specific surface area and more active sites, further enhancing the kinetics of MOFs. Herein, a self-supported carbon cloth electrode is prepared by in-situ growth of CoNi-MOFs on activated carbon cloth (AC) and coating with NiVO 3. The heterostructure increases the specific surface area and exposes more active sites to promote the adsorption and diffusion of ions, thus enhancing the kinetic activity and optimizing charge storage behavior. As expected, the NiVO 3 @CoNi-MOF/AC exhibits a specific capacitance of up to 19.20 F/cm2 at 1 mA/cm2. The asymmetric supercapacitors (ASCs) assembled by NiVO 3 @CoNi-MOF/AC and annealed activated carbon cloth achieve an energy density of 1.27 mWh/cm2 at a power density of 4 mW/cm2 and have a capacitance retention of 96.43 % after 10,000 cycles. In addition, the NiVO 3 @CoNi-MOF/AC as electrocatalyst has an overpotential of 370 mV at 10 mA/cm2 and a Tafel slope of 208 mV dec-1, demonstrating remarkable electrocatalytic oxygen evolution reaction performance. These unique heterostructures endow the electrode with more electrochemical selectivity and provide new key insights for designing multifunctional materials. [ABSTRACT FROM AUTHOR]

The differences in the E Φ between NiO and CuO create BEF across the interface to drive the charge distribution. It promotes OH− adsorb on the Cu site and frees up more NiO active sites to adsorb HMF, thereby enhancing intrinsic electrocatalytic activity for HMFOR-assisted H 2 production. [Display omitted] • Built-in electric field (BEF) at NiO-CuO heterostructures drives charge flow and improves reaction kinetics. • BEF at NiO-CuO heterointerfaces improves adsorption of 5-hydroxymethylfurfural (HMF) and hydroxide (OH−). • OH− is preferentially adsorbed on the Cu+-V o site, releasing the NiO active site to enrich HMF. • NiO-CuO/NF presents good HMFOR/HER activity (E ±10 = 1.26 V RHE /−23 V RHE) and high FDCA selectivity (99.76 %). • Only 1.33 V is required to reach a current density of 10 mA cm−2 for HMFOR-assisted H 2 production. The development of catalysts with suitable adsorption behavior for the reaction molecules and the elucidation of their internal structure-adsorption-catalytic activity relationships are crucial for the electrooxidation of 5-hydroxymethylfurfural (HMF). In this work, NiO-CuO heterostructures with a spontaneous built-in electric field (BEF) are specifically designed and used to regulate the OH− adsorption site for freeing up the active site of HMF for the HMF oxidation reaction (HMFOR). The mechanism driving electron pumping/accumulation of the BEF is examined by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Electrochemical data and theoretical calculations show that BEF modulates the adsorption energy and adsorption site of substrate molecules, thereby enhancing the performance of HMFOR and hydrogen evolution reaction (HER). Notably, the NiO-CuO electrode demonstrates high 2,5-Furandicarboxylic acid (FDCA) selectivity (99.76 %) and generation rate (13.79 mmol gcat−1 h−1). It only requires 1.33 V to obtain a current density of 10 mA cm−2 for HMFOR-coupled H 2 evolution. This research introduces a novel approach by regulating the adsorption of reactive molecules for HMFOR-assisted H 2 evolution. [ABSTRACT FROM AUTHOR]

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The electronic and optical properties of RbPbBr3/RbPbBr2Cl, RbPbBr3/RbSnBr3 and RbSnBr3/RbSnBr2Cl heterostructures were studied using first-principle approach. The calculations show that the energy gaps are equal to 1.54, 0.96 and 0.67 eV (the energies are in the infrared range), respectively. Also, unlike the strong metallic property of RbSnBr3/RbSnBr2Cl, in the band structures of RbPbBr3/RbPbBr2Cl and RbPbBr3/RbSnBr3, the minimum of conduction bands is tangential to the Fermi level. Also, the density of states (DOS) diagrams around the Fermi level have negligible amplitude, so, the density of charge carriers is low and thereby both heterostructures (similar to graphene) can be suitable for electronic applications. The effective mass calculations show; me* & mh* < 0.5 me, therefore, in all three cases, charge carriers have significant mobilities and these structures are suitable for photovoltaic and optoelectronic applications. Also, partial density of states (PDOS) diagrams show that the charge carriers are concentrated in certain layers, therefore, in all three heterostructures, the two-dimensional electron gas is formed. By plotting the diagrams of changes in the length of the anion–cation–anion bond perpendicular to the junction, it can be seen that the ferroelectric-like property appears in these structures. The optical calculations show, for all cases, the refractive index in the range of (0.0–5.0 eV) has a value of about 1.6, with peaks as large as 1.87. In this range the reflectivity varies between 0.06 and 0.12. Finally, we found that the RbPbBr3/RbSnBr3 structure has two visible absorption peaks at 1.96 and 3.09 eV, while the heterostructures of RbPbBr3/RbPbBr2Cl and RbSnBr3/RbSnBr2Cl, each have one visible peak that are located at 2.78 and 2.11 eV respectively. [ABSTRACT FROM AUTHOR]

Van der Waals heterostructures (vdWHs) consisting of 2D materials offer a practical and effective approach for engineering multifunctional, high‐performance photodetectors. However, 2D vdWHs photodetectors based on photoconductive effects require an external power input and are often accompanied by a large dark current, which hinders the development of miniaturization and portability of devices and greatly limits the application of devices in complex environments. Herein, a self‐powered photodetector constructed from an InSe/PtS2 vdWH with an extremely low dark current (≈10−14 A) at zero bias and a large rectification ratio of 5.1 × 103 is reported. Leveraging the robust built‐in electric field of the InSe/PtS2 vdWH, the device demonstrates pronounced photovoltaic effects, characterized by an open‐circuit voltage of 0.395 V and a substantial short‐circuit current of 37.1 nA. Remarkably, a high responsivity and detectivity of 211 mA W−1 and 8.58 × 1012 Jones, an excellent light on/off ratio of 0.8 × 107 , and a fast response time of 465/470 µs are achieved, at zero bias. The device showcases a broadband self‐powered photoresponse spanning from 265 to 1064 nm. This study demonstrates the high potential of the InSe/PtS2 vdWH for broadband self‐powered photodetector applications. [ABSTRACT FROM AUTHOR]

Light‐based modulation on resistive switching has opened a new route for development of the devices for advanced applications like integrated switching with memory functionality, neuromorphic computing, and humanoid robotics. This article presents the wafer‐scalable process to fabricate titanium dioxide (TiO2)/porous silicon (P‐Si)‐based heterostructures for memristor applications. The resistive switching performance of the memristor is analyzed using electrical/optical stimulation. The fabricated devices offer enhanced performance metrics during optical stimulation when compared to electrical stimulation. The memristor device offers the paired pulse facilitation (PPF) index of ≈519% (during optical stimulation), which is 3.4 times of the electrical stimulation. Further, the stability and reliability measurements are performed at different temperatures especially (room temperature to 348 K) under 450 nm illumination. The testing results prove that the developed TiO2/P‐Si‐based memristors are suitable for the next‐generation computation systems development. [ABSTRACT FROM AUTHOR]

The sluggish cycle kinetics is one of the major obstacles to the commercial application of Li–O2 batteries (LOBs), despite their large theoretical energy density. Efficient and long‐term durable cathode catalysts are urgently desired to strengthen their cycle stability and rate performance. Density functional theory calculations reveal that Ru/RuO2 Mott–Schottky heterostructures can manipulate the adsorption capacities of intermediates by modulating the d‐band center and redistribute interfacial charges, enabling efficient redox kinetics, reducing overpotentials, and optimizing the growth pathway of discharge products. Herein, a wet impregnation approach followed by partial oxidization of Ru nanodots to construct homologous Ru/RuO2 heterostructures as advanced cathode catalysts for boosting the electrochemical activities of LOBs is employed. They exhibit superior electrochemical performance, including high discharge specific capacity (17 120 mAh g−1 at 200 mA g−1), small overpotential (0.96 V), and ultralong cycle lifetime of 1209 cycles (>2400 h) at 500 mA g−1. Over 1260‐h stable cycle in air atmosphere at 500 mA g−1 demonstrates the potential application prospects of the Ru/RuO2 heterostructures in Li‐air batteries. Multiple ex/in situ measurements and theoretical calculation are conducted to investigate the optimizing mechanism of electrochemical performances. [ABSTRACT FROM AUTHOR]