Su-Huai Wei

Q: What Schools Are Affiliated With Su-Huai Wei

Su-Huai Wei is affiliated with the following schools: William & Mary, Fudan University

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Su-Huai Wei

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Physics

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According to Wikipedia, Su-Huai Wei is a Chinese computational physicist. Wei earned a bachelor's of science degree in physics from Fudan University in 1981, and moved to the United States to pursue graduate study in the subject. After he completed his doctorate at the College of William & Mary in 1985, Wei became a postdoctoral researcher at the National Renewable Energy Laboratory. He remained on the NREL staff until returning to China for a post at the Computational Science Research Center. In 1998, while affiliated with NREL, Wei was elected a fellow of the American Physical Society "[f]or contributions to the understanding of electronic structures and stabilities of compounds, alloys, interfaces, superlattices and impurities using first-principles calculations and for development of the methods for such calculations."

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Su-Huai Wei's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO (2001) (1618)
Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys (2016) (1280)
Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell Absorbers (2013) (1106)
Defect physics of the CuInSe 2 chalcopyrite semiconductor (1998) (1069)
Origin of p -type doping difficulty in ZnO: The impurity perspective (2002) (1059)
Halide perovskite materials for solar cells: a theoretical review (2015) (866)
Design of narrow-gap TiO2: a passivated codoping approach for enhanced photoelectrochemical activity. (2009) (654)
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights (2009) (640)
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals (1998) (638)
Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4 (2010) (595)
Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide. (2004) (564)
Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals (2009) (556)
Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4 (2012) (550)
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation. (2017) (530)
Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 (2010) (492)
Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe (2002) (487)
Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties (1998) (484)
Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites** (2014) (474)
Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends (1999) (474)
Gas sensing in 2D materials (2017) (449)
Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys (1995) (419)
A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds (1998) (393)
Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier (2016) (381)
Compositional dependence of structural and electronic properties of Cu(2)ZnSn(S,Se)(4) alloys for thin film solar cells (2011) (381)
Overcoming the doping bottleneck in semiconductors (2004) (376)
First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys (2000) (373)
Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds (2009) (366)
Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy. (2008) (364)
Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors. (2009) (351)
Novel and Enhanced Optoelectronic Performances of Multilayer MoS2–WS2 Heterostructure Transistors (2014) (347)
Effects of Na on the electrical and structural properties of CuInSe2 (1999) (327)
First-principles study of native defects in anatase Ti O 2 (2006) (300)
Band structure and fundamental optical transitions in wurtzite AlN (2003) (291)
Valence band splittings and band offsets of AlN, GaN, and InN (1996) (283)
The state and future prospects of kesterite photovoltaics (2013) (275)
Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs (1997) (274)
High‐Performance Hydrogen Evolution from MoS2(1–x)P x Solid Solution (2016) (274)
Doping of ZnO by group-IB elements (2006) (274)
Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2 (2010) (272)
Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides. (2002) (265)
Electronic and structural anomalies in lead chalcogenides (1997) (240)
Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds (2015) (238)
Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors (2010) (238)
Origins of band-gap renormalization in degenerately doped semiconductors (2008) (236)
Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs (2002) (235)
Theoretical description of carrier mediated magnetism in cobalt doped ZnO. (2008) (222)
Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites (2016) (214)
Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI3 (2014) (203)
Anomalous Alloy Properties in Mixed Halide Perovskites. (2014) (202)
Predicting two-dimensional boron-carbon compounds by the global optimization method. (2011) (199)
A first-principles investigation (2011) (194)
Design of shallow acceptors in ZnO: First-principles band-structure calculations (2006) (191)
Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction (2010) (191)
Layer-dependent electrical and optoelectronic responses of ReSe2 nanosheet transistors. (2014) (189)
Structure stability and carrier localization in Cd X ( X = S , S e , Te ) semiconductors (2000) (183)
Electrically benign behavior of grain boundaries in polycrystalline CuInSe2 films. (2007) (182)
Possible approach to overcome the doping asymmetry in wideband gap semiconductors. (2007) (182)
Predicting the spin-lattice order of frustrated systems from first principles (2011) (171)
Electronic Structure and Phase Stability of MgO, ZnO, CdO, and Related Ternary Alloys (2008) (170)
Fundamental optical transitions in GaN (1996) (169)
Abundance of CuZn+SnZn and 2CuZn+SnZn defect clusters in kesterite solar cells (2012) (166)
Doping asymmetry in wide‐bandgap semiconductors: Origins and solutions (2008) (162)
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors (2009) (161)
Origin of High Electronic Quality in Structurally Disordered CH3NH3PbI3 and the Passivation Effect of Cl and O at Grain Boundaries (2015) (158)
Localization and anticrossing of electron levels in GaAs 1 − x N x alloys (1999) (157)
Piezophototronic Effect in Single‐Atomic‐Layer MoS2 for Strain‐Gated Flexible Optoelectronics (2016) (156)
Doping properties of monoclinic BiVO 4 studied by first-principles density-functional theory (2011) (152)
High thermoelectric performance in copper telluride (2015) (151)
Structural diversity and electronic properties of Cu2SnX3 (X = S, Se): A first-principles investigation (2011) (148)
Resonant hole localization and anomalous optical bowing in InGaN alloys (1999) (148)
Origin of the Unusually Large Band-Gap Bowing and the Breakdown of the Band-Edge Distribution Rule in the SnxGe1-x Alloys (2008) (147)
Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations (2007) (145)
Band gaps of GaPN and GaAsN alloys (1997) (143)
Calculated spin-orbit splitting of all diamondlike and zinc-blende semiconductors: Effects of p 1 ∕ 2 local orbitals and chemical trends (2004) (142)
Electronic, structural, and magnetic effects of 3d transition metals in hematite (2010) (136)
Phase control of CuxTe film and its effects on CdS/CdTe solar cell☆ (2007) (136)
Realizing a SnO2-based ultraviolet light-emitting diode via breaking the dipole-forbidden rule (2012) (133)
Hydrogen passivation effect in nitrogen-doped ZnO thin films (2005) (133)
Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride. (2012) (130)
Composition dependence of interband transition intensities in GaPN, GaAsN, and GaPAs alloys (1997) (130)
Theoretical study of the band-gap anomaly of InN (2005) (129)
Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal. (2015) (121)
Substitutional diatomic molecules NO, NC, CO, N2, and O2: Their vibrational frequencies and effects on p doping of ZnO (2005) (120)
Engineering Grain Boundaries in Cu2ZnSnSe4 for Better Cell Performance: A First‐Principle Study (2014) (120)
Electron-induced stabilization of ferromagnetism in Ga1 xGdxN (2005) (118)
Origin of the variation of exciton binding energy in semiconductors. (2013) (116)
Ab Initio All-Electron Calculation of Absolute Volume Deformation Potentials of IV-IV, III-V, and II-VI Semiconductors: The Chemical Trends (2006) (115)
Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction. (2016) (114)
Structure-derived electronic and optical properties of transparent conducting oxides (2005) (113)
Double-hole-mediated coupling of dopants and its impact on band gap engineering in TiO2. (2011) (112)
Spin-orbit coupling and ion displacements in multiferroic TbMnO3. (2008) (111)
The 2019 materials by design roadmap (2018) (111)
Phenomenological band structure model of magnetic coupling in semiconductors (2005) (111)
Band-structure anomalies of the chalcopyrite semiconductors CuGa X 2 versus AgGa X 2 ( X = S and Se) and their alloys (2007) (110)
"Narrow" graphene nanoribbons made easier by partial hydrogenation. (2009) (110)
Crystal and electronic structures of CuxS solar cell absorbers (2012) (110)
Origin of the superior conductivity of perovskite Ba(Sr)SnO3 (2012) (110)
Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation. (2008) (109)
Towards direct-gap silicon phases by the inverse band structure design approach. (2012) (108)
Surface energy and the common dangling bond rule for semiconductors. (2004) (106)
Dependence of the minority-carrier lifetime on the stoichiometry of CdTe using time-resolved photoluminescence and first-principles calculations. (2013) (106)
First-principles study of cation distribution in eighteen closed-shell A{sup II}B{sub 2}{sup III}O{sub 4} and A{sup IV}B{sub 2}{sup II}O{sub 4} spinel oxides (2001) (105)
Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend (2014) (102)
Na‐Diffusion Enhanced p‐type Conductivity in Cu(In,Ga)Se2: A New Mechanism for Efficient Doping in Semiconductors (2016) (99)
Review on first-principles study of defect properties of CdTe as a solar cell absorber (2016) (99)
Tunable Polarity Behavior and Self-Driven Photoswitching in p-WSe₂/n-WS₂ Heterojunctions. (2015) (98)
Effect of copassivation of Cl and Cu on CdTe grain boundaries. (2008) (98)
Research strategies toward improving thin-film CdTe photovoltaic devices beyond 20% conversion efficiency (2013) (98)
Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO (2009) (97)
Carrier density and compensation in semiconductors with multiple dopants and multiple transition energy levels: Case of Cu impurities in CdTe (2011) (95)
Breakdown of the band-gap-common-cation rule: The origin of the small band gap of InN (2003) (94)
Energetics and electronic structure of stacking faults in ZnO (2004) (92)
Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys (2003) (91)
High Performance Electrocatalytic Reaction of Hydrogen and Oxygen on Ruthenium Nanoclusters. (2017) (91)
Highly-anisotropic optical and electrical properties in layered SnSe (2017) (90)
Dependence of the optical properties of semiconductor alloys on the degree of long-range order (1993) (89)
First-principles study of the stability of BN and C (2001) (88)
Vibrational and crystalline properties of polymorphic CuInC2 (C=Se,S) chalcogenides (2005) (88)
Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study. (2018) (87)
Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3. (2012) (86)
Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering (2008) (86)
Density-functional theory study of the effects of atomic impurity on the band edges of monoclinic WO3 (2008) (85)
Band offsets at the CdS/CuInSe2 heterojunction (1993) (83)
Effects of hydrogen on the electronic properties of dilute GaAsN alloys. (2002) (82)
A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors. (2016) (82)
Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors. (2015) (81)
Strain-enhanced doping in semiconductors: effects of dopant size and charge state. (2010) (81)
Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides (2009) (80)
First-principles study of transparent p -type conductive SrCu 2 O 2 and related compounds (2002) (79)
Study of defect levels in CdTe using thermoelectric effect spectroscopy (2006) (77)
Fingerprints of CuPt ordering in III-V semiconductor alloys: Valence-band splittings, band-gap reduction, and x-ray structure factors (1998) (77)
Defect properties of CuInSe2 and CuGaSe2 (2005) (75)
Indications of short minority-carrier lifetime in kesterite solar cells (2013) (73)
Oxygen-vacancy mediated adsorption and reactions of molecular oxygen on the ZnO ( 10 1 ¯ 0 ) surface (2005) (73)
Kesterites and Chalcopyrites: A Comparison of Close Cousins; Preprint (2011) (72)
Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory (2010) (72)
Polymorphism in CuInS2 epilayers: Origin of additional Raman modes (2002) (72)
Impact of bulk properties and local secondary phases on the Cu 2 (Zn,Sn)Se 4 solar cells open-circuit voltage (2015) (72)
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Properties (2013) (71)
Band-gap bowing coefficients in large size-mismatched II-VI alloys : first-principles calculations (2006) (71)
Kesterite Successes, Ongoing Work, and Challenges: A Perspective From Vacuum Deposition (2012) (70)
Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires (2008) (70)
Stability, Electronic Structure, and Phase Diagrams of Novel Inter- Semiconductor Compounds (1991) (70)
Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study (2016) (68)
Band structure and stability of zinc-blende-based semiconductor polytypes (1999) (68)
Multi-component transparent conducting oxides: progress in materials modelling (2011) (68)
Electronic structure of In2O3 and Sn-doped In2O3 by hard x-ray photoemission spectroscopy (2010) (68)
Strain control of magnetism in graphene decorated by transition-metal atoms (2011) (68)
First-principles study on the effective masses of zinc-blend-derived Cu2Zn−IV−VI4 (IV = Sn, Ge, Si and VI = S, Se) (2012) (68)
“Majority Representation” of Alloy Electronic States (1998) (68)
Group-IIIA versus IIIB delafossites: Electronic structure study (2009) (67)
Ab initio calculation of hydrostatic absolute deformation potential of semiconductors (2006) (67)
Origin of electronic and optical trends in ternary In 2 O 3 (ZnO) n transparent conducting oxides (n=1,3,5) : Hybrid density functional theory calculations (2009) (67)
Interlayer coupling and optoelectronic properties of ultrathin two-dimensional heterostructures based on graphene, MoS2 and WS2 (2015) (66)
Electronic, energetic, and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: A DFT+U study (2008) (66)
Chemical functionalization of silicene: spontaneous structural transition and exotic electronic properties. (2013) (65)
A Novel Codoping Approach for Enhancing the Performance of LiFePO4 Cathodes (2012) (63)
Implications of the Formation of Small Polarons in Li2O2 for Li-Air Batteries (2012) (63)
Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD (2006) (60)
Design of shallow donor levels in diamond by isovalent-donor coupling. (2003) (60)
Superhard Pseudocubic BC2N superlattices. (2007) (60)
Origin of long-range ferromagnetic ordering in metal-organic frameworks with antiferromagnetic dimeric-Cu(II) building units. (2012) (60)
Dielectric functions and electronic band structure of lead zirconate titanate thin films (2005) (60)
Observation and first-principles calculation of buried wurtzite phases in zinc-blende CdTe thin films (2000) (59)
Ordered Semiconducting Nitrogen-Graphene Alloys (2011) (59)
Rules of structure formation for the homologous InMO3(ZnO)n compounds. (2008) (59)
Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing (2015) (59)
MULTIBAND COUPLING AND ELECTRONIC STRUCTURE OF (INAS)N/(GASB)N SUPERLATTICES (1999) (58)
First‐Principles Study of Doping Limits of CdTe (2002) (58)
Stability and electronic structures of CuxTe (2007) (58)
Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment (2009) (57)
Device Performance of the Mott Insulator LaVO 3 as a Photovoltaic Material (2015) (56)
Self-doping of cadmium stannate in the inverse spinel structure (2002) (55)
Overcoming doping bottlenecks in semiconductors and wide-gap materials (1999) (55)
Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides. (2015) (54)
Effective and Noneffective Recombination Center Defects in Cu2ZnSnS4: Significant Difference in Carrier Capture Cross Sections (2019) (54)
Origin of antiferromagnetism in CoO: A density functional theory study (2010) (54)
First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets (2011) (53)
Origin of insulating behavior of the p-type LaAlO3/SrTiO3 interface: Polarization-induced asymmetric distribution of oxygen vacancies (2010) (53)
Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-. (2010) (53)
Optical properties of (GeTe, Sb2Te3) pseudobinary thin films studied with spectroscopic ellipsometry (2008) (53)
Band Crossing in Isovalent Semiconductor Alloys with Large Size Mismatch: First-Principles Calculations of the Electronic Structure of Bi and N Incorporated GaAs (2012) (52)
Self-compensation in arsenic doping of CdTe (2017) (52)
Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers (2018) (52)
Synthesis of Cs2AgSbCl6 and improved optoelectronic properties of Cs2AgSbCl6/TiO2 heterostructure driven by the interface effect for lead-free double perovskites solar cells (2017) (51)
Tuning the Fermi level beyond the equilibrium doping limit through quenching: The case of CdTe (2014) (51)
Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures (2009) (51)
Band structure engineering of multinary chalcogenide topological insulators (2011) (50)
Distinct Excitonic Circular Dichroism between Wurtzite and Zincblende CdSe Nanoplatelets. (2018) (49)
Origin of Reduced Efficiency in Cu(In,Ga)Se$_2$ Solar Cells With High Ga Concentration: Alloy Solubility Versus Intrinsic Defects (2014) (49)
Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene (2014) (48)
Proposal for III‐V ordered alloys with infrared band gaps (1991) (48)
Earth-Abundant and Non-Toxic SiX (X=S, Se) Monolayers as Highly Efficient Thermoelectric Materials (2016) (46)
Design of n‐Type Transparent Conducting Oxides: The Case of Transition Metal Doping in In2O3 (2018) (46)
Trends in band-gap pressure coefficients in chalcopyrite semiconductors (1998) (46)
Microstructure, optical property, and electronic band structure of cuprous oxide thin films (2011) (46)
Novel approach to tuning the physical properties of organic-inorganic hybrid semiconductors. (2006) (46)
Overcoming the phase inhomogeneity in chemically functionalized graphene: the case of graphene oxides. (2013) (45)
Enhanced Electrical and Optoelectronic Characteristics of Few-Layer Type-II SnSe/MoS2 van der Waals Heterojunctions. (2017) (45)
Self-regulation of charged defect compensation and formation energy pinning in semiconductors (2015) (45)
Theoretical study of corundum as an ideal gate dielectric material for graphene transistors (2011) (45)
Thermodynamically Stable Single-Side Hydrogenated Graphene (2010) (45)
Chemical trends of defect formation in Si quantum dots: The case of group-III and group-V dopants (2007) (44)
Electronic structure of ultrathin (GaAs)n(AlAs)n [001] superlattices and the Ga0.5Al0.5As alloy (1988) (43)
First-principles study of roles of Cu and Cl in polycrystalline CdTe (2016) (42)
Carrier-mediated long-range ferromagnetism in electron-doped Fe-C4 and Fe-N4 incorporated graphene (2012) (42)
Magnetic states of zigzag graphene nanoribbons from first principles (2009) (42)
Alloy-induced phase transition and enhanced photovoltaic performance: the case of Cs3Bi2I9−xBrx perovskite solar cells (2019) (42)
The thermodynamics of codoping: how does it work? (2001) (41)
Carrier‐mediated stabilization of ferromagnetism in semiconductors: holes and electrons (2006) (41)
Fast self-diffusion of ions in CH3NH3PbI3: the interstiticaly mechanism versus vacancy-assisted mechanism (2016) (41)
Origin of the significantly enhanced optical transitions in layered boron nitride (2012) (41)
Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination (2019) (40)
Understanding ultrahigh doping: the case of boron in silicon. (2003) (40)
Review of the Intermolecular Interactions in Energetic Molecular Cocrystals (2020) (40)
Electronic and magnetic properties of MnN versus MnAs (2003) (40)
Theoretical and experimental studies of the ZnSe/CuInSe2 heterojunction band offset (1993) (40)
Evolution of structural properties and formation of N-N split interstitials inGaAs1−xNxalloys (2005) (39)
Stability and Electronic Structure of $Cu_{2} ZnSnS_{4} $ Surfaces: a First-Principles Study (2013) (39)
Origin of novel diffusions of Cu and Ag in semiconductors: the case of CdTe. (2013) (39)
Effects of the Wave Function Localization in AlInGaN Quaternary Alloys (2007) (39)
Exotic Geometrical and Electronic Properties in Hydrogenated Graphyne (2013) (38)
Origin of the stability of two-dimensional perovskites: a first-principles study (2018) (38)
Enhanced ferromagnetic stability in Cu doped passivated GaN nanowires. (2008) (38)
Prediction of the chemical trends of oxygen vacancy levels in binary metal oxides (2011) (37)
Effect of hydrogen passivation on the electronic structure of ionic semiconductor nanostructures (2012) (37)
Band gap of Hg chalcogenides: Symmetry-reduction-induced band-gap opening of materials with inverted band structures (2006) (37)
Electron donation of non-oxide supports boosts O2 activation on nano-platinum catalysts (2021) (36)
Effects of deposition termination on Cu2ZnSnSe4 device characteristics (2015) (36)
Unified theory of direct or indirect band-gap nature of conventional semiconductors (2018) (35)
Stable Bandgap-Tunable Hybrid Perovskites with Alloyed Pb-Ba Cations for High-Performance Photovoltaic Applications. (2018) (35)
The origin of electronic band structure anomaly in topological crystalline insulator group-IV tellurides, npj Computational Materials (2015) (34)
Stability of the DX- center in GaAs quantum dots. (2005) (33)
Temperature dependent band-gap energy for Cu2ZnSnSe4: A spectroscopic ellipsometric study (2014) (33)
Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells (2009) (33)
Crystal structure and defect reactions in the kesterite solar cell absorber Cu2ZnSnS4 (CZTS): Theoretical insights (2011) (33)
Isoelectronic oxygen-related defect in CdTe crystals investigated using thermoelectric effect spectroscopy (2004) (33)
Si3AlP: a new promising material for solar cell absorber. (2012) (32)
Hydrogenated Cs2AgBiBr6 for significantly improved efficiency of lead-free inorganic double perovskite solar cell (2022) (32)
Influence of defects on the thermoelectricity in SnSe: A comprehensive theoretical study (2018) (32)
Hydrogen vibration modes in GaP:N: the pivotal role of nitrogen in stabilizing the H(2)(*) complex. (2002) (32)
Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu_{3}Te_{2} Family. (2017) (32)
First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe (2015) (32)
Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors (2013) (32)
Electronic Structure of {open_quotes}Sequence Mutations{close_quotes} in Ordered GaInP{sub 2 } Alloys (1999) (31)
Alignment of isovalent impurity levels : Oxygen impurity in II-VI semiconductors (2006) (30)
First-Principles Study of Lithium Borocarbide as a Cathode Material for Rechargeable Li ion Batteries. (2011) (30)
Formation of Bloch Flat Bands in Polar Twisted Bilayers without Magic Angles. (2020) (30)
Atomic structure of In2O3–ZnO systems (2007) (30)
Transition from Positive to Negative Photoconductance in Doped Hybrid Perovskite Semiconductors (2019) (30)
Design of shallow acceptors in ZnO through early transition metals codoped with N acceptors (2011) (30)
High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics (2018) (30)
Achieving High Volumetric Lithium Storage Capacity in Compact Carbon Materials with Controllable Nitrogen Doping (2019) (30)
Theory of Mn supersaturation in Si and Ge (2004) (29)
A novel viewpoint on the CuAu phase diagram: The interplay between fixed ising energies and elastic effects (1988) (29)
Asymmetry of adsorption of oxygen at wurtzite AlN (0001) and (0001¯) surfaces: First-principles calculations (2008) (29)
Optical function spectra and bandgap energy of Cu2SnSe3 (2015) (28)
Local structure of CuIn 3 Se 5 : X-ray absorption fine structure study and first-principles calculations (2003) (27)
Unintentional doping and compensation effects of carbon in metal-organic chemical-vapor deposition fabricated ZnO thin films (2006) (27)
Single-ion Anisotropy, Dzyaloshinskii-Moriya Interaction and Negative Magnetoresistance of the Spin-1/2 Pyrochlores R2V2O7 (2010) (27)
Origin of the doping bottleneck in semiconductor quantum dots: A first-principles study (2008) (27)
Inhomogeneous strain-induced half-metallicity in bent zigzag graphene nanoribbons (2017) (27)
Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation (2009) (27)
Carrier providers or killers: The case of Cu defects in CdTe (2017) (27)
Photocorrosion-Limited Maximum Efficiency of Solar Photoelectrochemical Water Splitting (2018) (27)
Atomistic origins of the phase transition mechanism in Ge2Sb2Te5 (2009) (27)
Stability and electronic structure of the low-Σ grain boundaries in CdTe: a density functional study (2015) (26)
Study of phase selectivity of organic-inorganic hybrid semiconductors (2006) (26)
Structural and electronic properties of ZnGeAs{sub 2} (2001) (26)
Passivation of deep electronic states of partial dislocations in GaAs: A theoretical study (2010) (26)
Origin of the Ising ferrimagnetism and spin-charge coupling in LuFe 2 O 4 (2008) (25)
Suppress carrier recombination by introducing defects: The case of Si solar cell (2016) (25)
First-principles study of Mn-induced local magnetic moments in host semiconductors (2005) (25)
Persistent medium-range order and anomalous liquid properties of Al(1-x)Cu(x) alloys. (2012) (25)
Opening Space for H2 Storage: Cointercalation of Graphite with Lithium and Small Organic Molecules (2008) (25)
Hole-mediated stabilization of cubic GaN. (2004) (24)
Electronic structure and stability of II--VI semiconductors and their alloys: The role of metal d bands (1988) (24)
Controlling doping in graphene through a SiC substrate: A first-principles study (2011) (24)
Effect of surface passivation on dopant distribution in Si quantum dots: The case of B and P doping (2011) (24)
Origin of the diverse melting behaviors of intermediate-size nanoclusters: theoretical study of AlN (N = 51-58, 64). (2010) (24)
Origin of Stability and Transition from Anionic to Cationic Surface Ligand Passivation of All-Inorganic Cesium Lead Halide Perovskite Nanocrystals. (2020) (24)
Crystal structures and mechanical properties of superhard BC2N and BC4N alloys : First-principles calculations (2008) (24)
The Coulomb interaction in van der Waals heterostructures (2018) (24)
Possible effects of oxygen in Te-rich Σ3 (112) grain boundaries in CdTe (2012) (24)
Optical anisotropy and spin polarization in ordered GaInP (1994) (23)
First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC (2020) (23)
Effects of ordering on the electron effective mass and strain deformation potential in GaInP 2 : Deficiencies of the k.p model (1995) (23)
First-principles study of the band gap tuning and doping control in CdSe x Te1−x alloy for high efficiency solar cell (2019) (23)
Probing deactivations in Nitrogen doped ZnO by vibrational signatures: A first principles study (2006) (23)
Origin of the bismuth-induced decohesion of nickel and copper grain boundaries. (2013) (22)
CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application (2018) (22)
First-principles study of defect properties of zinc blende MgTe (2011) (22)
Metamorphic Ga0.76In0.24As/GaAs0.75Sb0.25 tunnel junctions grown on GaAs substrates (2014) (22)
Phosphorus Diffusion Mechanisms and Deep Incorporation in Polycrystalline and Single-Crystalline CdTe (2016) (22)
Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO (2012) (22)
Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis (2012) (22)
Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys (2009) (21)
Ferrimagnetic Fe-doped GaN: An unusual magnetic phase in dilute magnetic semiconductors (2009) (21)
Atomically abrupt liquid-oxide interface stabilized by self-regulated interfacial defects: the case of Al/Al2O3 interfaces. (2012) (21)
Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6) (2009) (21)
Formation of DY center as n-type limiting defects in octahedral semiconductors: the case of Bi-doped hybrid halide perovskites (2019) (20)
Electron-mediated ferromagnetism and negative $s-d$ exchange splitting in semiconductors (2006) (20)
Electronic structure of II–VI compounds and their alloys — role of cation d bands (1988) (20)
Shape control of Al nanoclusters by ligand size. (2009) (20)
P-type doping of lithium peroxide with carbon sheets (2012) (19)
Ordering-induced direct-to-indirect band gap transition in multication semiconductor compounds (2015) (19)
Tuning doping site and type by strain: Enhanced -type doping in Li doped ZnO (2011) (19)
Understanding the clean interface between covalent Si and ionic Al2O3. (2009) (19)
Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting (2007) (19)
Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field (2010) (19)
Origin of the phase transition of AlN, GaN, and ZnO nanowires (2009) (19)
Mg acceptor energy levels in AlxInyGa1-x-yN quaternary alloys: An approach to overcome the p-type doping bottleneck in nitrides (2008) (18)
Enhancing dopant solubility via epitaxial surfactant growth (2009) (18)
Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case of CdTe (2014) (18)
Ordering-enhanced dislocation glide in III-V alloys (2013) (18)
Structural and electronic properties of [0001] AlN nanowires: A first-principles study (2008) (18)
Atomic-scale understanding on the physics and control of intrinsic point defects in lead halide perovskites (2021) (18)
Impurity-induced phase stabilization of semiconductors (2006) (17)
Mutual passivation of donors and isovalent nitrogen in GaAs. (2006) (17)
Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors. (2016) (17)
(111) oriented (GaAs)n(AlAs)n superlattices are direct band‐gap materials for all n’s (1988) (17)
H-Stabilized Shallow Acceptors in N-Doped ZnO (2015) (17)
Origin of Bonding between the SWCNT and the Fe3O4(001) Surface and the Enhanced Electrical Conductivity (2011) (17)
Origin of polymorphism of the two-dimensional group-IV monochalcogenides (2017) (17)
Defect properties of Sb- and Bi-doped CuInSe2: The effect of the deep lone-pair s states (2014) (17)
Strain effects on the spectra of spontaneously ordered GaxIn1−xP (1994) (17)
Donor-donor binding in semiconductors: Engineering shallow donor levels for ZnTe (2003) (17)
Microscopic theory of hysteretic hydrogen adsorption in nanoporous materials. (2010) (16)
Prediction and observation of II–VI/CuInSe2 heterojunction band offsets (1994) (16)
Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga 1 − x In x N (1997) (16)
Electronic and optical properties of CoX2O4 (X = Al, Ga, In) alloys (2012) (16)
Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces (2015) (16)
Charge-Driven Structural Transformation and Valence Versatility of Boron Sheets in Magnesium Borides (2011) (16)
Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting. (2013) (15)
More Se Vacancies in Sb2 Se3 under Se-Rich Conditions: An Abnormal Behavior Induced by Defect-Correlation in Compensated Compound Semiconductors. (2021) (15)
Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals. (2009) (15)
Bowing of the defect formation energy in semiconductor alloys (2013) (15)
Computational design of a material for high-efficiency spin-polarized electron source (2002) (15)
The roles of CU impurity states in CdTe thin film solar cells (2010) (15)
Nanowire Quantum Dot Surface Engineering for High Temperature Single Photon Emission. (2019) (15)
Chemical design of direct-gap light-emitting silicon. (2002) (15)
Calculation of the valence band offsets of common-anion semiconductor heterojunctions from core levels: The role of cation d orbitals (1987) (14)
Electronic Structure and Optical Properties of Cu 2 ZnGeSe 4 : First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies (2015) (14)
Band structure engineering and defect control of oxides for energy applications (2018) (14)
Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M 2 O 3 (M =Al ,Ga ,In ) (2015) (14)
Interface Engineering of Graphene/CH3NH3PbI3 Heterostructure for Novel p–i–n Structural Perovskites Solar Cells (2018) (14)
First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks (2012) (14)
Origin of the failed ensemble averaged rule for the band gaps of the disordered nonisovalent semiconductor alloys (2014) (14)
Pathways toward higher performance CdS/CdTe devices: Te exposure of CdTe surface before ZnTe:Cu/Ti contacting (2013) (14)
Realistic dimension-independent approach for charged-defect calculations in semiconductors (2019) (14)
Enhancing CdTe Solar Cell Performance by Reducing the"Ideal"Bandgap of CdTe through CdTe1-xSex Alloying (2019) (14)
Origin of enhanced dihydrogen-metal interaction in carboxylate bridged Cu2-paddle-wheel frameworks. (2010) (13)
Searching for stable perovskite solar cell materials using materials genome techniques and high-throughput calculations (2020) (13)
Defects in GaInNAs: What We've Learned So Far (2003) (13)
Formation of DY Center as n-type Limiting Defect in Bi-Doped Hybrid Halide Perovskites (2019) (13)
Monitoring the stability of organometallic perovskite thin films (2015) (13)
Structural diversity and electronic properties of Cu_{2}SnX_{3} (X=S, Se): A first-principles investigation (2014) (13)
Design of quaternary chalcogenide photovoltaic absorbers through cation mutation (2009) (13)
Photoinduced cation interstitial diffusion in II-VI semiconductors (2005) (13)
Determination of phase ratio in polymorphic materials by x-ray absorption spectroscopy: The case of anatase and rutile phase mixture in TiO2 (2009) (12)
Step structures on III-V phosphide (001) surfaces: how do steps and Sb affect CuPt ordering of GaInP2? (2005) (12)
Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite (2017) (12)
Revisit of the band gaps of rutile SnO2 and TiO2: a first-principles study (2019) (12)
Exchange-induced negative-U charge order in N-doped WO3: A spin-Peierls-like system (2009) (12)
Unexpected Stable Two-dimensional Silicon Phosphides with Different Stoichiometries (2015) (12)
Erratum: Origin of the Variation of Exciton Binding Energy in Semiconductors [Phys. Rev. Lett. 110 , 016402 (2013)] (2013) (12)
Microscopic mechanism of the tunable band gap in potassium-doped few-layer black phosphorus (2017) (12)
Relaxation Models of the (110) Zinc-Blende III-V Semiconductor Surfaces: Density Functional Study (2008) (12)
Unusual Nonlinear Strain Dependence of Valence-Band Splitting in ZnO (2012) (12)
Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources (2009) (12)
Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study. (2009) (11)
Effect of intermixing at CdS/CdTe interface on defect properties (2016) (11)
Mechanism of Synergistic Effects of Neutron- and Gamma-Ray-Radiated PNP Bipolar Transistors (2019) (11)
First-principles study of defect control in thin-film solar cell materials (2021) (11)
Design of p -type transparent conductors from inverted band structure: The case of inorganic metal halide perovskites (2019) (11)
Effects of covalency,p−dcoupling, and epitaxial strain on the band offsets of II-VI semiconductors (2003) (11)
Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se ) : A first-principles investigation (2011) (10)
Transition from ferromagnetism to antiferromagnetism in Ga1−xMnxN (2005) (10)
Revisiting the defect physics in CuInSe/sub 2/ and CuGaSe/sub 2/ (1997) (10)
Carrier-induced enhancement and suppression of ferromagnetism in Zn1-xCrxTe and Ga1-xCrxAs: origin of the spinodal decomposition (2008) (10)
Selection rule of preferred doping site for n-type oxides (2012) (9)
Modulation of electronic and magnetic properties of edge hydrogenated armchair phosphorene nanoribbons by transition metal adsorption. (2018) (9)
Interactions between nitrogen , hydrogen , and gallium vacancies in GaAs 1 À x N x alloys (2003) (9)
Period-doubling reconstructions of semiconductor partial dislocations (2015) (8)
REVISITING THE DEFECT PHYSICS IN CuInSea AND CuGaSez (1997) (8)
First-principles study of alloying effects on fluorine incorporation in AlxGa1−xN alloys (2018) (8)
Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys. (2003) (8)
Wild band edges: The role of bandgap grading and band-edge fluctuations in high-efficiency chalcogenide devices (2016) (8)
Kesterite successes, ongoing work, and challenges: A perspective from vacuum deposition (2013) (8)
Chemical trends of magnetic interaction in Mn-doped III-V semiconductors (2013) (8)
Origin of charge compensation and its effect on the stability of oxide cathodes for Li-ion batteries: The case of orthosilicates (2018) (8)
Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors (2011) (8)
Overcoming doping bottleneck by using surfactant and strain (2011) (8)
Structural , magnetic , and electronic properties of the Co-FeAl oxide spinel system : Density-functional theory calculations (2007) (8)
Ground-State Structure of Coherent Lattice-Mismatched Zinc-Blende A1-xBxC Semiconductor Alloys (x=0.25 and 0.75) (2008) (8)
Interface Engineering of Cu(In,Ga)Se2 Solar Cells by Optimizing Cd- and Zn-Chalcogenide Alloys as the Buffer Layer. (2021) (8)
Origin of the anomalous trends in band alignment of GaX/ZnGeX2 (X = N, P, As, Sb) heterojunctions (2019) (8)
Ground state structures of intermetallic compounds: A first-principles Ising model (1991) (8)
Defect Dynamics Model of Synergistic Effect in Neutron- and Gamma-Ray-Irradiated Silicon NPN Transistors. (2020) (7)
Point-ion versus density functional calculations of electric field gradients in ordered GaInP2 (1997) (7)
Origin of Charge Separation in III-Nitride Nanowires under Strain (2011) (7)
Stability of a Planar-Defect Structure of the Wurtzite AlN (1010) Surface: Density Functional Study (2009) (7)
Origin of Deep Be Acceptor Levels in Nitride Semiconductors: The Roles of Chemical and Strain Effects (2019) (7)
Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B 82 , 195203 (2010)] (2011) (7)
Band coupling model of electron and hole mediated ferromagnetism in semiconductors: the case of GaN (2008) (7)
First-principles study of iron segregation into silicon ∑5 grain boundary (2010) (7)
Physics of defects and hydrogen in dilute nitrides (2004) (7)
Effects of alloying, ordering, and strain on the exchange parameters of II-VI dilute magnetic semiconductors (2004) (7)
Stability of atomic and diatomic hydrogen in fcc palladium (1990) (7)
Synthesis and Characterization of Nitrogen-Doped ZnO Films Grown by MOCVD (2006) (6)
Elements of Doping Engineering in Semiconductors (2008) (6)
Origin of Efficiency Enhancement by Lattice Expansion in Hybrid-Perovskite Solar Cells. (2022) (6)
Polymerization of defect states at dislocation cores in InAs (2016) (6)
Approach to achieving a p -type transparent conducting oxide: Doping of bismuth-alloyed Ga2O3 with a strongly correlated band edge state (2021) (6)
Stability and electronic structures of CuxS solar cell absorbers (2012) (6)
Origin of High- TC Ferromagnetism in Isovalent-Doped III-V Semiconductors (2019) (6)
Magnetic origin of phase stability in cubic γ-MoN (2018) (6)
Creating intermediate bands in ZnTe via co-alloying approach (2014) (6)
Flat Bands in Twisted Bilayers of Two-Dimensional Polar Materials (2019) (6)
The Mechanism of J-V “Roll-Over” in CdS/CdTe Devices (2007) (5)
Configuration dependence of the electronic structure and optical properties of BC2N alloys (2009) (5)
Local charge neutgrality condition, Fermi level, and carrier compensation of CdTe polycrystalline thin film in CdS/CdTe solar cells (2010) (5)
Enabling visible-light absorption and p -type doping in In2O3 by adding Bi (2018) (5)
Origin of Irradiation Synergistic Effects in Silicon Bipolar Transistors (2020) (5)
Density-functional theory study of the effects of atomic doping on the band edges of monoclinic WO$_{3}$ (2008) (5)
Nature of the bandgap in In$_{2}$O$_{3}$ revealed by first-principles calculations and X-ray spectroscopy (2008) (5)
Erratum: Breakdown of the band-gap-common-cation rule: The origin of the small bandgap of InN [Phys. Rev. B67, 165209 (2003)] (2003) (5)
Chemical Trend of the Formation Energies of the Group-III and Group-V Dopants in Si Quantum Dots (2013) (5)
Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors (2015) (5)
Strong Asymmetrical Doping Properties of Spinel CoAl2O4 (2012) (5)
Carrier density and compensation in semiconductors with multi dopants and multi transition energy levels: The case of Cu impurity in CdTe (2011) (5)
Multifarious-magnetism in copper oxide nanostructures from first-principles (2009) (5)
Bismuth-doped Ga2O3 as candidate for p-type transparent conducting material (2019) (5)
Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene. (2013) (5)
Chen, Gong, and Wei Reply: (2007) (5)
Enhanced performance of Se-alloyed CdTe solar cells: The role of Se-segregation on the grain boundaries (2021) (5)
Structural, Electronic and Defect Properties of Cu2ZnSn(S,Se)4 Alloys (2011) (5)
O-O bonding stabilized zinc vacancy as origin of p-type doping on Σ7 ZnO grain boundary (2015) (5)
Electronic Structure and Stability of Spinel Oxides (2000) (5)
Long and Short Range Ordering of CuInSe2 (2000) (5)
ToF-SIMS Investigation of the Initial Stages of MeCpPt(CH3)3 Adsorption and Decomposition on Nickel Oxide Surfaces: Exploring the Role and Location of the Ligands (2020) (5)
Walsh, Da Silva, and Wei Reply (2009) (5)
Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems (2017) (4)
Designing Ultra-flat Bands in Twisted Bilayer Materials at Large Twist Angles: Theory and Application to Two-Dimensional Indium Selenide. (2022) (4)
General Model for Defect Dynamics in Ionizing-Irradiated SiO2 -Si Structures. (2022) (4)
Strain effect on the diffusion of interstitial Mn in GaAs (2012) (4)
Band gap anomaly in cuprous halides (2022) (4)
Perspective on the band structure engineering and doping control of transparent conducting materials (2021) (4)
Self-Catalyzed Sensitization of CuO Nanowires via a Solvent-free Click Reaction. (2020) (4)
A systematic study of the negative thermal expansion in zinc-blende and diamond-like semiconductors (2019) (4)
Effects of N on the electronic structures of H defects in III–V semiconductors (2004) (4)
First-principles study of doping and band gap anomalies in delafossite transparent conductive oxides (2002) (4)
Influence of Ga Concentration on the Ordering Process of GaxIn1-xP Grown on GaAs (1993) (4)
Instability of diatomic deuterium in fcc palladium (1990) (4)
Enhancing structural transition by carrier and quantum confinement: Stabilization of cubic InN quantum dots by Mn incorporation (2013) (4)
Band-Structure Engineering of ZnxCd1−xSySe1−y Quaternary Alloys as the Window Layer for CdTe Solar Cells (2020) (4)
Origin of Structural Anomaly in Cuprous Halides. (2022) (4)
Optimization of Doping CdTe with Group-V Elements: A First-Principles Study (2021) (4)
Ordering induced direct and indirect transitions in semiconductor alloys (2006) (4)
Stable interface structures of heterovalent semiconductor superlattices: The case of (GaSb)n(ZnTe)n (2015) (4)
Control of one-dimensional magnetism in graphene via spontaneous hydrogenation of the grain boundary. (2013) (4)
Comment on "Mechanisms of postsynthesis doping of boron nitride nanostructures with carbon from first-principles simulations". (2011) (3)
Prediction of New Fingerprints of Ordering in GaInP 2 Alloys (1995) (3)
First-principles study of native defects in anatase TiO (2006) (3)
Spatial charge distribution and conductivities of the LaAlO3/SrTiO3 interfaces: A theoretical study (2011) (3)
Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S, Se): A ﬁrst-principles investigation (2011) (3)
Polymorph-Dependent Initial Thermal Decay Mechanism of Energetic Materials: A Case of 1,3,5,7-Tetranitro-1,3,5,7-Tetrazocane (2021) (3)
Decoupling of the Electrical and Thermal Transports in Strongly Coupled Interlayer Materials. (2021) (3)
Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study (2010) (3)
Atomic-Ordering-Induced Quantum Phase Transition between Topological Crystalline Insulator and Z 2 Topological Insulator* (2017) (3)
Ordered ground state wurtzite alloys from zinc-blende parent compounds (2009) (3)
The stabilization mechanism and size effect of nonpolar-to-polar crystallography facet tailored ZnO nano/micro rods via a top-down strategy. (2018) (3)
Erratum: ‘‘Dependence of the optical properties of semiconductor alloys on the degree of long‐range order’’ [Appl. Phys. Lett. 62, 1937 (1993)] (1993) (3)
Strain induced spin-splitting and half-metallicity in antiferromagnetic bilayer silicene under bending. (2020) (3)
Impurity-stabilized zinc-blende phase of wurtzite compounds (2005) (3)
Doping Limits of Phosphorus, Arsenic, and Antimony in CdTe. (2023) (3)
Supporting Information Available : Interlayer Coupling and Optoelectronic Properties of Ultrathin Two-Dimensional Heterostructures based on Graphene , MoS 2 and WS 2 (2014) (3)
Clarification of the relative magnitude of exciton binding energies in ZnO and SnO2 (2022) (3)
Strain Control of Magnetism in Transition-Metal-Atom Decorated Graphene (2011) (3)
Design of Multifunctional Quinternary Metal-Halide Perovskite Compounds Based on Cation–Anion Co-Ordering (2020) (3)
Metal compound semiconductors functionalized by polymers and their photosensitive properties (2016) (3)
Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations (2022) (3)
Structural, electronic, and optical properties of the In2O3(ZnO)n system (2009) (2)
Effects of co-doping in semiconductors: CdTe (2021) (2)
Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces (2020) (2)
Tunable Anderson localization in hydrogenated graphene based on the electric field effect. (2013) (2)
Functionalizing Two-Dimensional Materials for Energy Applications (2020) (2)
Band structure parameters of the nitrides: The origin of the small band gap of InN (2004) (2)
Theoretical investigation of halide perovskites for solar cell and optoelectronic applications (2020) (2)
Overcoming the doping limit in semiconductors via illumination (2022) (2)
Preface for Special Topic: Earth abundant materials in solar cells (2018) (2)
Comment on “Wide‐Range‐Tunable p‐Type Conductivity of Transparent CuI1‐xBrx Alloy” (2022) (2)
Origin of the structural diversity of M2O3 (M = Al, Ga, In) (2015) (2)
Electron-limiting defect complex in hyperdoped GaAs: The D D X center (2013) (2)
Why is CuInSe2 tolerant to defects and what is the origin of “Ordered Defect Structures” (1997) (2)
Hydrogenated Cs2AgBiBr6 for High-Efficient Lead-Free Inorganic Double Perovskite Solar Cell (2021) (2)
Defect-characterized phase transition kinetics (2022) (2)
Defects in Semiconductors (2013) (2)
Electronic structure and doping of p-type transparent conducting oxides (2002) (2)
Superhard Pseudocubic BC 2 N Superlattices (2007) (2)
Formation of small polarons in Li$_{2}$O$_{2}$ and implications for Li-air batteries (2012) (2)
Chemical trends of cation-vacancy-induced d0 ferromagnetism in dilute zinc chalcogenides (2021) (2)
Defect modeling and control in structurally and compositionally complex materials (2023) (2)
Effect ofZnon the cation vacancy–isoelectronic oxygen pair inCd1−xZnxTecrystals (2004) (2)
Temperature effect on charge-state transition levels of defects in semiconductors (2022) (2)
Unconventional deformation potential and half-metallicity in zigzag nanoribbons of 2D-Xenes. (2020) (2)
Magnetic property of transition metal-Si atomic line on silicon Σ3 grain boundary: A theoretical study (2014) (2)
Effects of Ordering on Physical Properties of Semiconductor Alloys (2002) (2)
Enhanced Anharmonicity by Forming Low-Symmetry Off-Center Phase: The Case of Two-Dimensional Group-IB Chalcogenides. (2023) (2)
Local Structure of CuIn3Se5 (2000) (2)
Tuning the optical bandgap in multi-cation compound transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12 (2018) (2)
Erratum: Band gap of Hg chalcogenides: Symmetry-reduction-induced band-gap opening of materials with inverted band structures [Phys. Rev. B 74 , 045205 (2006)] (2006) (2)
Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the $\mathbf{I}{{\mathbf{n}}_{\mathbf{2}}}{{\mathbf{O}}_{\mathbf{3}}}$ and $\mathbf{S}{{\mathbf{n}}_{{}}}{{\mathbf{O}}_{\mathbf{2}}}$ systems (2017) (2)
Prediction of ( TiO 2 ) x ( Cu 2 O ) y alloys for efficient photoelectrochemical water splitting † (2012) (1)
Comparison of atomistic simulations and statistical theories for variable degree of long-range order in semiconductor alloys (2009) (1)
Work in the solid state theory group at the solar energy research institute (1987) (1)
Verification of the Accuracy and Efficiency of Dispersion-Corrected Density Functional Theory Methods to Describe the Lattice Structure and Energy of Energetic Cocrystals (2022) (1)
Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases (2017) (1)
Visable-Deep UV Dielectric Functions and Electronic Band Structure of Lead Zirconate Titanate Thin Films (2006) (1)
First Principles Structure Calculations Using the General Potential Lapw Method (1985) (1)
Designing Ultra-Flat Bands in Twisted Bilayer Materials at Large Twist Angles without specific degree (2022) (1)
Xiang et al. reply. (2014) (1)
Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds (2009) (1)
Structure Investigations of Several In-rich (Cu 2 Se) x (In 2 Se 3 ) 1−x Compositions: From Local Structure to Long Range Order (2001) (1)
Classifi cation of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and (2013) (1)
II . H . 7 Theory of Oxides for Photo-Electrochemical Hydrogen Production (2009) (1)
First-principles Study of Non-Collinear Spin Fluctuations Using Self-adaptive Spin-constrained Method (2022) (1)
Band structure and stability of ordered zinc-blende-based semiconductor polytypes (1999) (1)
Local Structure Around Te in Heavily Doped GaAs:Te using X-Ray Absorption Fine Structure (2012) (1)
Abundant defects and defect clusters in kesterite Cu$_2$ZnSnS$_4$ and Cu$_2$ZnSnSe$_4$ (2013) (1)
Symmetry-Induced Transparency in Conductive Metal Oxides for Optoelectronics (2008) (1)
First-Principles Theory of Alloy Phase Diagrams (1988) (1)
Investigation of Ag(Ga,In)Se2 as thin-film solar cell absorbers: A first-principles study (2022) (1)
A Unified Theory and Fundamental Rules of Strain-dependent Doping Behaviors in Semiconductors (2020) (1)
Orbital-frustration-induced ordering in semiconductor alloys (2016) (1)
Filling the green gap : A first-principles study of the LiMg1-xZnxN alloy (2008) (1)
Origin of hydrogen passivation in 4H -SiC (2021) (1)
Carrier-stabilized hexagonal Ge (2021) (1)
Advances and Challenges in DFT-based Energy Materials Design (2022) (1)
Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors". (2018) (1)
Chemical trend of a Cu impurity in Zn chalcogenides (2020) (1)
Origin of anomalous band-gap bowing in two-dimensional tin-lead mixed perovskite alloys (2021) (1)
Atomistic origins of the phase transition mechanism in Ge$_2$Sb$_2$Te$_5$ (2009) (1)
Designing Dirac semimetals with a honeycomb Na3Bi-lattice via isovalent cation substitution (2020) (1)
First-principles study of the order-disorder transition and its effects on the optoelectronic property of ABiS2 ( A=Na , K) (2020) (1)
Metal pulled-off effect: A unique explanation of different oxidation process on Cu and Al surfaces (2012) (0)
Group IIIA doping in α-Fe 2 O 3 for PEC hydrogen production (2009) (0)
Structure Investigations of Several In-rich (Cu[subscript 2]Se[subscript x])(In[subscript 2]Se[subscript 3])[subscript 1-x] Compositions: From Local Structure to Long Range Order (2006) (0)
Profiling the off-center atomic displacements in CuCl at finite temperatures with a deep-learning potential (2023) (0)
Perylene diimide liquid crystals: A density functional study (2009) (0)
First-principles calculation of alloy phase diagrams : The renormalixed-interaction approach (2011) (0)
Searching Stable CuxS Structure for Photovoltaic Application (2012) (0)
Dependence of Optical Properties of Semiconductor Alloys on Long Range Order, Strain and Pressure (1995) (0)
The effect of hydrogen-nitrogen interaction on electronic properties of GaAsN alloy (2002) (0)
INOR 955-First-principles examination of the Co-Fe-Al oxide spinel system for water splitting (2008) (0)
Passivating Defects and Tunning the Schottky Barrier for Two-Dimensional Semiconductors (2016) (0)
First-principles Study of Spin Fluctuations Using Self-adaptive Spin-constrained DFT (2022) (0)
Unusual Optoelectronic Properties of Hydrogenated Bilayer Silicene: From Solar Absorber to Light-emitting Diode Applications (2014) (0)
Designing optically transparent and electrically conducting BaSnO3 and SrSnO3 perovskite oxide compounds using first-principles calculations (2012) (0)
Effective strain-induced band gap narrowing of anatase TiO2: A soft crystal direction (2010) (0)
Ab initio Calculation of Nonradiative Carrier Recombination in Cu 2 ZnSnS 4 (2018) (0)
Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source (2003) (0)
Origins of superior symmetrical doping ability of monoclinic BiVO4 (2011) (0)
Hole-induced Spontaneous Mutual Annihilation of Dislocation Pairs. (2019) (0)
First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d-Transition Metal Exposed Carbon Nano Frameworks (2011) (0)
Graphene Adsorbed on Corundum Surface: Clean Interface and Band Gap Opening (2012) (0)
Band structure model of magnetic coupling in II-VI and III-V semiconductors (2005) (0)
E . 6 Theory of Oxides for Photo-Electrochemical Hydrogen Production (2008) (0)
Pressure coefficient of nitrides and their III-Alloys (1999) (0)
Design Two-dimensional Materials with Superb Electronic and Optoelectronic Properties: The case of SiS (2016) (0)
First-principles Study of Defect Control in Solar Cell Materials (2015) (0)
Notice of Removal Antimony diffusion in CdTe (2017) (0)
Computational design of functional materials for energy applications (2010) (0)
Chemical trends of band offsets of Be- and Zn-based II-VI semiconductors (2003) (0)
Theoretical study of preferred dopants for n-type transparent conducting oxides (2013) (0)
Rational Design of Semiconductor for Photoelectrochemical Water Splitting (2015) (0)
A pr 2 00 5 Transition from Ferromagnetism to Antiferromagnetism in Ga (2021) (0)
The chemical trends of a new defect cluster: DDX centers (2011) (0)
Electronic and optical properties ofδ-layerGaN/(GaAs)nsuperlattices (2003) (0)
First-principles study of low $\Sigma$ grain boundaries in CdTe (2015) (0)
Perovskite Ba(Sr)SnO3: Promising Transparent Conducting Oxides (2012) (0)
First-Principles Study of Electronic Structure of Padle Wheel Frameworks (2011) (0)
Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds (2008) (0)
Novel Structural Motifs in Oxidized Graphene (2009) (0)
The trends of oxygen vacancy levels in metal oxides (2012) (0)
Design of Inorganic Pb-free Double-perovskite Halides for Optoelectronic Applications (2018) (0)
Defect Segregations at Grain Boundaries of CuInSe2 and Cu2ZnSnSe4 and Its Impact on Photovoltaic Performance (2014) (0)
Theoretical understanding of correlation between magnetic phase transition and the superconducting dome in high-Tc cuprates (2023) (0)
First-principles study of low Σ grain boundaries in CdTe (2015) (0)
Formation of DY Defect Centers in Bi-Doped Hybrid Halide Perovskites (2019) (0)
Large-Scale Ab Initio Study of Size, Shape, and Doping Effects on Electronic Structure of Nanocrystals (2009) (0)
Origin of doping bottleneck in semiconductor quantum dots (2008) (0)
Inverse Design of Stable Spinel Compounds with High Optical Absorption via Materials Genome Engineering (2022) (0)
Band Structure and Stability of Ternary Semiconductor Polytypes (2000) (0)
In2Se3, In2Te3, and In2(Se,Te)3 Alloys as Photovoltaic Materials. (2022) (0)
Electronic and magnetic properties of MnN vs. MnAs (2003) (0)
Characterizing the structural properties of organic-inorganic hybrid semiconductors by first-principles calculations (2006) (0)
Origin of High Electronic Quality in Solar Cell Absorber CH$_{\mathrm{3}}$NH$_{\mathrm{3}}$PbI$_{\mathrm{3}}$ (2016) (0)
First-principles study of defect control in thin-film solar cell materials (2021) (0)
Quantum Effects of Strain Influence on the Dopant Behavior in Semiconductors (2012) (0)
Fully Ordered and Nano-Structured Inorganic-Organic Hybrid Semiconductors (2005) (0)
Stabilization of Zinc‐Blende Semiconductors Through 3d Impurities and Holes (2005) (0)
REVISITING THE DEFECT (0)
Origin of the Diverse Melting Behaviors of Aluminum Nanoclusters with Around 55 Atoms (2011) (0)
Theory of ultrahigh boron doping in silicon (2002) (0)
Structural stability of lattice-matched heterovalent semiconductor superlattices (2013) (0)
Abstract Submitted for the MAR07 Meeting of The American Physical Society Band gap bowing in large size-mismatched (2021) (0)
Suppresion of ferromagnetism in Zn$_x$Cr$_{1-x}$Te: A DFT study (2008) (0)
Group velocity matters for accurate prediction of phonon-limited carrier mobility* (2021) (0)
A unified understanding of the thickness-dependent bandgap transition in hexagonal layered semiconductors (2016) (0)
Stability of DX center in semiconductor quantum dots (2005) (0)
Competition between stepwise polarization switching and chirality coupling in ferroelectric GeS nanotubes (2023) (0)
Electronic Structure and Stability of Spinel Oxides (Invited) (Proceedings of the 12th International Conference on Ternary and Multinary Compounds ICTMC-12) (2000) (0)
Structural instability in zinc-blende semiconductors (1994) (0)
Graph deep learning accelerated efficient crystal structure search and feature extraction (2023) (0)
Photoelectrochemical Materials : Theory and Modeling (2011) (0)
Ordered Semiconducting Nitrogen-Graphene Alloys: a Silicon Analogue in Two Dimensions (2011) (0)
First Principles Design of Functional Materials for Energy Applications (2010) (0)
Ab initio calculation of natural band offsets of all group IV, II-VI and III-V semiconductors (2010) (0)
Diffusion of Interstitial Defects in CdTe (2015) (0)
ELECTRONIC STRUCTURE OF Il-VI COMPOUNDS AND THEIR ALLOYS (2014) (0)
Filling the green gap : A first-principles study of the LiMg 1x Zn x N alloy (2008) (0)
The degree of translational symmetry in random alloy states (1998) (0)
Enhanced Dihydrogen-Metal Interaction in Transition Metal Exposed Paddle-Wheel Frameworks (2011) (0)
Universal Analytic Model for Ionization Defect Dynamics in Silicon Dioxides (2020) (0)
Why Cu diffuses fast in semiconductors (2013) (0)
Structural, electronic, and optic properties of In2O3(ZnO)n system (2009) (0)
Group IIIA doping in \textit{$\alpha $}-Fe$_{2}$O$_{3}$ for PEC hydrogen production (2009) (0)
s-d coupling enhanced phonon anharmonicity in copper-based compounds (2021) (0)
Rational design of semiconductors for photoelectrochemical water splitting (2013) (0)
Crystal Structures and Physicochemical Properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi>Be</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:mrow></mml:math> an (2023) (0)
Band gaps and spin-orbit splitting of ordered and disordered Al „ Gat „ As and GaAs „ Sb & „ alloys (2011) (0)
Origin of the Improved Performance of Cu(In,Ga)(S,Se)2 Solar Cells by Postdeposition Treatments: Effect of Band Offsets (2021) (0)
Direct Observation of Group-V Dopant Substitutional Defects in CdTe Single Crystals. (2023) (0)
Switch of the magnetization direction induced by the interaction between 3d overlayers and W substrate (2001) (0)
Enhancing magnetic dipole emission in Eu-doped SrMO3 ( M=Ti,Zr,Hf ): First-principles calculations (2021) (0)
Quadruple-period ordering in MBE GaAsSb alloys (2003) (0)
Stability, Electronic and Optical Properties of In$_2$O$_3$(ZnO)$_n$ Alloys (2007) (0)
Origin of the variation in lattice thermal conductivities in pyrite-type dichalcogenides (2023) (0)
Strong Proton-Defect Interaction in Synergistic Irradiation Damage System (2018) (0)
Accurate and effective computation of the multi-phonon nonradiative transition (2020) (0)
Flat bands in twisted bilayers of polar two-dimensional semiconductors (2021) (0)
Overcoming Doping Difficulty in Graphene via Substrate: A First Principle Study (2011) (0)
Accurate and effective computation of the multi-phonon nonradiative transition (2020) (0)
Theoretical Investigation of Unique Properties in Perovskite Solar Cell Materials (2016) (0)
Lead-free Halide Perovskites via Functionality-directed Materials Screening (2017) (0)
Alloy clustering and composition-dependence of optical bowing and interband transition intensities in GaPN and GaPAs alloys (1997) (0)
Electron mediated ferromagnetism in cobalt doped ZnO (2009) (0)
Self-compensation in arsenic doping of CdTe (2017) (0)
Computational semiconductor materials science : symposium held Spring 2011, April 25-29, San Francisco, California, U.S.A. (2011) (0)
Intrinsic nano-transformation of Al$_{55}$ clusters below the melting temperature (2010) (0)
A pr 2 00 5 Band structure model of magnetic coupling in semiconductors (0)
Design of Ordered Graphene Oxides by First-Principles based Cluster Expansion Approach (2013) (0)
Overcoming Doping Difficulty in Graphene via Substrate (2012) (0)
Bismuth-alloyed Ga 2 O 3 as a novel p-type transparent conducting oxide (2020) (0)
Tuning Fermi Level Beyond the Intrinsic Equilibrium Doping Limit through Quenching: the Case in CdTe (2015) (0)
Emerging Oscillating Reactions at the Insulator/Semiconductor Solid/Solid Interface via Proton Implantation (2021) (0)
Orbital frustration induced unusual ordering in semiconductor alloys (2017) (0)
Optical properties of doping effects in Si quantum dots (2007) (0)
Fundamental Rules of Doping Control in Semiconductors via Strain Engineering (2020) (0)
Exceptional Optoelectronic Properties of Si-related compounds (2015) (0)
Instability of Diatomie Deuterium in fce Palladium (1990) (0)
Exploring In$_2$(Se$_{1-x}$Te$_x$)$_3$ alloys as photovoltaic materials (2020) (0)
Enabling p-type doping in In 2 O 3 by a band engineering through alloying (2019) (0)
Exciton-polariton emission and absorption in inorganic-organic hybrid crystals ZnTe(en)$_{0.5}$ (2006) (0)
Dopant Induced Stress and Strain Enhanced Doping (2010) (0)
Electronic Structure of Intrinsic Defects in CuInSe_2 (1996) (0)
Band Structure and Electronic Excitations in Cd l-x Mn x Te (1986) (0)
New insights into the electronic properties of ordered semiconductor alloys: non-parabolic and non-analytic dependence on the order parameter (2010) (0)
Ab-initio assessment of new sulfo-iodide compounds as candidate top-cell materials for silicon-based multi-junction tandem solar cells (2019) (0)
Influence of Defects on the Photovoltaic Properties of Perovskite Semiconductor CsSnI$_{3}$ (2015) (0)
Origin of High Electronic Quality in Solar Cell Absorber CH 3 NH 3 PbI 3 (2016) (0)
Band gap bowing in large size-mismatched II-VI alloys (2007) (0)
ELECTRONIC STRUCTURE OF II-VI SEMICONDUCTORS AND THEIR ALLOYS (1993) (0)
Wild band edges: The role of bandgap grading and band-edge fluctuations in high-efficiency chalcogenide devices (2017) (0)
Defect Physics in CdTe (2001) (0)
Emergent Micro- and Nanomaterials for Optical, Infrared, and Terahertz Applications (2022) (0)
Nitrogen-Stabilized H2* Defects in GaP:N (2002) (0)
Spin polarization of photoelectrons from ordered semiconductor alloys (1998) (0)

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