Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures
10.1016/j.rinp.2021.104010 · doi-reference
Structural, electronic and thermoelectric properties of GeC and MXO (M = Ti, Zr and X = S, Se) monolayers and their van der Waals heterostructures
10.1039/d2ra07797c · doi-reference
Effect of strain on structural and electronic properties, and thermoelectric response of MXY (M=Zr, Hf and Pt; X/YS, Se) vdW heterostructures; a first principles study
10.1016/j.jssc.2021.122189 · doi-reference
Vertical transistors based on 2D materials: status and prospects
10.3390/cryst8020070 · doi-reference
Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M=Zr, Hf; X=S, Se) van der Waals heterostructures
10.1016/j.jpcs.2018.11.021 · doi-reference
Low effective mass leading to high thermoelectric performance
10.1039/c2ee21536e · doi-reference
Pressure−induced first order phase transition in bulk GeSe
10.1063/1.5139952 · doi-reference
Janus zirconium halide ZrXY (X, Y= Br, Cl and F) monolayers with high lattice thermal conductivity and strong visible−light absorption
10.1039/d2cp04002f · doi-reference
Strain engineering the electronic properties of the type−II CdO/MoS2 van der Waals heterostructure
10.1016/j.tsf.2022.139626 · doi-reference
Strain and external electric field modulation of the electronic and optical properties of GaN/WSe2 vdWHs
10.1016/j.physe.2022.115258 · doi-reference
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
10.1039/c1cp22128k · doi-reference
Single−layer group−III monochalcogenide photocatalysts for water splitting
10.1021/cm401661x · doi-reference
Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen−evolving photocatalysts
10.1038/s41563-020-00868-2 · doi-reference
Tunable optical and electronic properties of Janus monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet photodetectors applications
10.1016/j.spmi.2018.10.020 · doi-reference
A fast and robust algorithm for Bader decomposition of charge density
10.1016/j.commatsci.2005.04.010 · doi-reference
Theoretical prediction of two−dimensional ZnO/GaN van der Waals heterostructure as a photocatalyst for water splitting
10.1016/j.chemphys.2019.110539 · doi-reference
A review and recent developments in photocatalytic water−splitting using TiO2 for hydrogen production
10.1016/j.rser.2005.01.009 · doi-reference
Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study
10.1039/d0ra04145a · doi-reference
First principles study of electronic and optical properties and photocatalytic performance of GaN–SiS van der Waals heterostructure
10.1039/d1ra06011b · doi-reference
Computational screening of 2D materials for photocatalysis
10.1021/jz502646d · doi-reference
Dynamical theory of crystal lattices
10.1119/1.1934059 · doi-reference
Type−II van der Waals heterostructures of GeC, ZnO and Al2SO monolayers for promising optoelectronic and photocatalytic applications
10.1016/j.ijhydene.2023.03.268 · doi-reference
Improved description of soft layered materials with van der Waals density functional theory
10.1088/0953-8984/24/42/424216 · doi-reference
Electronic structure and interface contact of two−dimensional van der Waals boron phosphide/Ga2SSe heterostructures
10.1039/d2ra02748h · doi-reference
Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI2/C2N van der Waals heterostructure: insights from first−principles study
10.1039/d1ya00047k · doi-reference
Two−dimensional Janus MGeSiP4 (M= Ti, Zr, and Hf) with an indirect band gap and high carrier mobilities: first−principles calculations
10.1039/d3cp00188a · doi-reference
Boosting the photocatalytic H2 evolution activity of type−II g−GaN/Sc2CO2 van der Waals heterostructure using applied biaxial strain and external electric field
10.1039/d2ra00419d · doi-reference
Two−dimensional van der Waals pn junction of InSe/phosphorene
10.1103/physrevb.95.195143 · doi-reference
First principles prediction of electronic, mechanical, transport and optical properties of the silicane/Ga2SSe heterostructure
10.1039/d2ra05723a · doi-reference
Transition from an indirect type−I to a direct type−II bandgap in α−tellurene/Ca(OH)2 heterostructures with excellent optical properties
10.1039/d0tc02741c · doi-reference
Trends in the exchange current for hydrogen evolution
10.1149/1.1856988 · doi-reference
Defect induced electrocatalytic hydrogen properties of pentagonal PdX2 (X= S, Se)
10.1039/d1ra07466k · doi-reference
XCrySDen—a new program for displaying crystalline structures and electron densities
10.1016/s1093-3263(99)00028-5 · doi-reference
BoltzTraP. A code for calculating band−structure dependent quantities
10.1016/j.cpc.2006.03.007 · doi-reference
Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies
10.1103/physrevb.34.5390 · doi-reference
A unified formulation of the constant temperature molecular dynamics methods
10.1063/1.447334 · doi-reference
Special points for Brillouin−zone integrations
10.1103/physrevb.13.5188 · doi-reference
Effect of the damping function in dispersion corrected density functional theory
10.1002/jcc.21759 · doi-reference
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT−D) for the 94 elements H−Pu
10.1063/1.3382344 · doi-reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · doi-reference
