List of works - Su-Huai Wei

A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors

scientific article published on 22 January 2016

Abundance of CuZn + SnZn and 2CuZn + SnZn defect clusters in kesterite solar cells

Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors

scientific article published on 24 November 2015

Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors

Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides

scientific article published on 18 September 2015

Anomalous Alloy Properties in Mixed Halide Perovskites

scientific article published on 9 October 2014

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

Band structure engineering of multinary chalcogenide topological insulators

scholarly article in Physical Review B, vol. 83 no. 24, June 2011

Carrier-mediated long-range ferromagnetism in electron-doped Fe-C4and Fe-N4incorporated graphene

scholarly article in Physical Review B, vol. 86 no. 16, October 2012

Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers

scientific article

Comment on “Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations” ⬇️

scientific article published on November 28, 2011

Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)4alloys for thin film solar cells

article

Computational design of a material for high-efficiency spin-polarized electron source

Control of one-dimensional magnetism in graphene via spontaneous hydrogenation of the grain boundary ⬇️

scientific article published on April 24, 2013

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

Crystal structure and defect reactions in the kesterite solar cell absorber Cu[sub 2]ZnSnS[sub 4] (CZTS): Theoretical insights

article published in 2011

CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application

article published in 2018

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study

article published in 2010

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

Donor–donor binding in semiconductors: Engineering shallow donor levels for ZnTe

article by Anderson Janotti et al published 27 October 2003 in Applied Physics Letters

Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide

scientific article published on 15 April 2004

Effect of surface passivation on dopant distribution in Si quantum dots: The case of B and P doping

scientific article published on 25 April 2011

Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride

scientific article published on 14 May 2012

Effects of Hydrogen on the Electronic Properties of Dilute GaAsN Alloys

scientific article published in Physical Review Letters

Effects of N on the electronic structures of H defects in III–V semiconductors

article published in 2004

Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal

scientific article published on 15 October 2015

Electronic and magnetic properties of MnN versus MnAs

Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

scholarly article in Physical Review B, vol. 77 no. 24, June 2008

Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in theB3,B4, andB8 structures

scholarly article in Physical Review B, vol. 79 no. 24, June 2009

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds

scholarly article in Physical Review B, vol. 79 no. 16, April 2009

Electronic structure ofIn2O3and Sn-dopedIn2O3by hard x-ray photoemission spectroscopy

scholarly article in Physical Review B, vol. 81 no. 16, April 2010

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

Electronic, structural, and magnetic effects of 3d transition metals in hematite

Enhancing structural transition by carrier and quantum confinement: Stabilization of cubic InN quantum dots by Mn incorporation

Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source

Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B82, 195203 (2010)]

scholarly article published in Physical Review B

Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets

Group-IIIA versus IIIB delafossites: Electronic structure study

scholarly article in Physical Review B, vol. 80 no. 3, July 2009

Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys

scientific article

High Performance Electrocatalytic Reaction of Hydrogen and Oxygen on Ruthenium Nanoclusters

scientific article published on 5 January 2017

High-Performance Hydrogen Evolution from MoS2(1-x) P(x) Solid Solution

scientific article published on 8 December 2015

Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties

scholarly article in Physical Review B, vol. 91 no. 12, March 2015

Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs

scientific article published on 19 November 2019

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

scientific article published in January 2006

Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys

scholarly article by Anderson Janotti et al published 30 April 2003 in Physical Review B

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4

scholarly article in Physical Review B, vol. 81 no. 24, June 2010

Kesterite Successes, Ongoing Work, and Challenges: A Perspective From Vacuum Deposition

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

Layer-dependent electrical and optoelectronic responses of ReSe2 nanosheet transistors

scientific article published on July 2014

Metal compound semiconductors functionalized by polymers and their photosensitive properties

Multi-component transparent conducting oxides: progress in materials modelling

scientific article published on 03 August 2011

Nanowire Quantum Dot Surface Engineering for High Temperature Single Photon Emission

scientific article published on 08 November 2019

Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study

scientific article published on 16 February 2016

Novel Approach to Tuning the Physical Properties of Organic-Inorganic Hybrid Semiconductors

scientific article published in Physical Review Letters

Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems.

scientific article published on 6 January 2017

Ordered Semiconducting Nitrogen-Graphene Alloys

Ordering-enhanced dislocation glide in III-V alloys

article

Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene ⬇️

scientific article published on July 28, 2013

Origin of antiferromagnetism in CoO: A density functional theory study

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

scholarly article in Physical Review B, vol. 79 no. 7, February 2009

Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors

scientific article published on 11 October 2016

Origin of the Stability and Transition from Anionic to Cationic Surface Ligand Passivation of All-Inorganic Cesium Lead Halide Perovskite Nanocrystals

scientific article published on 10 January 2020

Origin of the diverse melting behaviors of intermediate-size nanoclusters: theoretical study of AlN (N = 51-58, 64).

scientific article published on 8 December 2010

Origins of band-gap renormalization in degenerately doped semiconductors

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

Persistent medium-range order and anomalous liquid properties of Al(1-x)Cu(x) alloys

scientific article

Physics of defects and hydrogen in dilute nitrides

Piezophototronic Effect in Single-Atomic-Layer MoS2 for Strain-Gated Flexible Optoelectronics

scientific article

Polymorphism in CuInS2 epilayers: Origin of additional Raman modes

Predicting the spin-lattice order of frustrated systems from first principles

article by Hongjun Xiang et al published 27 December 2011 in Physical Review B

Predicting two-dimensional boron-carbon compounds by the global optimization method

scientific article published on 19 September 2011

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

scientific article

Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu_{3}Te_{2} Family

scientific article

Preface for Special Topic: Earth abundant materials in solar cells

Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Self-Catalyzed Sensitization of CuO Nanowires via a Solvent-free Click Reaction

scientific article published on 25 November 2020

Self-compensation in arsenic doping of CdTe

scientific article

Self-regulation mechanism for charged point defects in hybrid halide perovskites ⬇️

scientific article

Self-regulation of charged defect compensation and formation energy pinning in semiconductors

scientific article

Shape control of Al nanoclusters by ligand size

scientific article published in June 2009

Si3AlP: a new promising material for solar cell absorber

scientific article published on 23 July 2012

Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic-inorganic trihalide perovskites

scientific article

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin-1/2 pyrochlore R2V2O7

scholarly article in Physical Review B, vol. 83 no. 17, May 2011

Step structures on III-V phosphide (001) surfaces: how do steps and Sb affect CuPt ordering of GaInP2?

scientific article

Steps on As-terminated Ge(001) revisited: theory versus experiment

scientific article published in October 2001

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity inCu2OSeO3

scientific article published in Physical Review Letters

Structural and electronic properties ofZnGeAs2

scholarly article in Physical Review B, vol. 63 no. 19, May 2001

Structural diversity and electronic properties of Cu2SnX3(X=S, Se): A first-principles investigation

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

scholarly article in Physical Review B, vol. 76 no. 16, October 2007

Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-.

scientific article published on June 2010

Study of Phase Selectivity of Organic−Inorganic Hybrid Semiconductors

article

Suppress carrier recombination by introducing defects: The case of Si solar cell

Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys

scholarly article by Muhammad N. Huda et al published 22 June 2009 in Applied Physics Letters

Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment

scholarly article by Aron Walsh et al published 2009 in Energy and Environmental Science

The 2019 materials by design roadmap

scientific article published on 01 January 2019

Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6

scholarly article in Physical Review B, vol. 80 no. 21, December 2009

Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting

scholarly article in Physical Review B, vol. 76 no. 19, November 2007

Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs

scholarly article in Physical Review B, vol. 65 no. 11, February 2002

Thermodynamically stable single-side hydrogenated graphene

scholarly article in Physical Review B, vol. 82 no. 16, October 2010

Towards direct-gap silicon phases by the inverse band structure design approach

scientific article published on 13 March 2013

Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

scientific article published on 22 April 2016

Vibrational and crystalline properties of polymorphicCuInC2(C=Se,S)chalcogenides

scholarly article in Physical Review B, vol. 71 no. 5, February 2005

Walsh, Da Silva, and Wei Reply:

scientific article published in Physical Review Letters

Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

scholarly article in Physical Review B, vol. 82 no. 19, November 2010

List of works by Su-Huai Wei

A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors

Abundance of CuZn + SnZn and 2CuZn + SnZn defect clusters in kesterite solar cells

Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors

Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors

Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides

Anomalous Alloy Properties in Mixed Halide Perovskites

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

Band structure engineering of multinary chalcogenide topological insulators

Carrier-mediated long-range ferromagnetism in electron-doped Fe-C4and Fe-N4incorporated graphene

Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers

Comment on “Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations” ⬇️

Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)4alloys for thin film solar cells

Computational design of a material for high-efficiency spin-polarized electron source

Control of one-dimensional magnetism in graphene via spontaneous hydrogenation of the grain boundary ⬇️

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

Crystal structure and defect reactions in the kesterite solar cell absorber Cu[sub 2]ZnSnS[sub 4] (CZTS): Theoretical insights

CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

Donor–donor binding in semiconductors: Engineering shallow donor levels for ZnTe

Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide

Effect of surface passivation on dopant distribution in Si quantum dots: The case of B and P doping

Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride

Effects of Hydrogen on the Electronic Properties of Dilute GaAsN Alloys

Effects of N on the electronic structures of H defects in III–V semiconductors

Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal

Electronic and magnetic properties of MnN versus MnAs

Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in theB3,B4, andB8 structures

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds

Electronic structure ofIn2O3and Sn-dopedIn2O3by hard x-ray photoemission spectroscopy

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

Electronic, structural, and magnetic effects of 3d transition metals in hematite

Enhancing structural transition by carrier and quantum confinement: Stabilization of cubic InN quantum dots by Mn incorporation

Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source

Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B82, 195203 (2010)]

Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets

Group-IIIA versus IIIB delafossites: Electronic structure study

Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys

High Performance Electrocatalytic Reaction of Hydrogen and Oxygen on Ruthenium Nanoclusters

High-Performance Hydrogen Evolution from MoS2(1-x) P(x) Solid Solution

Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties

Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4

Kesterite Successes, Ongoing Work, and Challenges: A Perspective From Vacuum Deposition

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

Layer-dependent electrical and optoelectronic responses of ReSe2 nanosheet transistors

Metal compound semiconductors functionalized by polymers and their photosensitive properties

Multi-component transparent conducting oxides: progress in materials modelling

Nanowire Quantum Dot Surface Engineering for High Temperature Single Photon Emission

Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study

Novel Approach to Tuning the Physical Properties of Organic-Inorganic Hybrid Semiconductors

Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems.

Ordered Semiconducting Nitrogen-Graphene Alloys

Ordering-enhanced dislocation glide in III-V alloys

Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene ⬇️

Origin of antiferromagnetism in CoO: A density functional theory study

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors

Origin of the Stability and Transition from Anionic to Cationic Surface Ligand Passivation of All-Inorganic Cesium Lead Halide Perovskite Nanocrystals

Origin of the diverse melting behaviors of intermediate-size nanoclusters: theoretical study of AlN (N = 51-58, 64).

Origins of band-gap renormalization in degenerately doped semiconductors

Persistent medium-range order and anomalous liquid properties of Al(1-x)Cu(x) alloys

Physics of defects and hydrogen in dilute nitrides

Piezophototronic Effect in Single-Atomic-Layer MoS2 for Strain-Gated Flexible Optoelectronics

Polymorphism in CuInS2 epilayers: Origin of additional Raman modes

Predicting the spin-lattice order of frustrated systems from first principles

Predicting two-dimensional boron-carbon compounds by the global optimization method

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu_{3}Te_{2} Family