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Su-Huai Wei - Publications

Affiliations: 
1985-2015 Materials Theory National Renewable Energy Laboratory, Golden, CO, United States 
 2015- Materials And Energy Beijing Computational Science Reserach Center 
Area:
solar cells, modeling, materials
Website:
https://www.csrc.ac.cn/en/people/faculty/154.html
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Year Citation  Score
2022 Wang S, Huang M, Wu YN, Chu W, Zhao J, Walsh A, Gong XG, Wei SH, Chen S. Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations. Nature Computational Science. 2: 486-493. PMID 38177803 DOI: 10.1038/s43588-022-00297-y  0.498
2022 Li W, Cai XF, Valdes N, Wang T, Shafarman W, Wei SH, Janotti A. InSe, InTe, and In(Se,Te) Alloys as Photovoltaic Materials. The Journal of Physical Chemistry Letters. 13: 12026-12031. PMID 36541824 DOI: 10.1021/acs.jpclett.2c02975  0.323
2020 Xiao J, Yang K, Guo D, Shen T, Deng H, Li S, Luo J, Wei S. Realistic dimension-independent approach for charged-defect calculations in semiconductors Physical Review B. 101: 165306. DOI: 10.1103/Physrevb.101.165306  0.379
2020 Chen X, Chen W, Yu S, Xu S, Rong X, Huang P, Zhang X, Wei S. Designing Dirac semimetals with a honeycomb Na3Bi-lattice via isovalent cation substitution Journal of Materials Chemistry C. 8: 1257-1264. DOI: 10.1039/C9Tc05352B  0.373
2019 Wu Y, Chen G, Yu J, Wang D, Ma C, Li C, Pennycook SJ, Yan Y, Wei SH. Hole-induced Spontaneous Mutual Annihilation of Dislocation Pairs. The Journal of Physical Chemistry Letters. PMID 31735032 DOI: 10.1021/Acs.Jpclett.9B02918  0.377
2019 Wang J, Chen H, Wei SH, Yin WJ. Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination. Advanced Materials (Deerfield Beach, Fla.). e1806593. PMID 30883950 DOI: 10.1002/Adma.201806593  0.357
2019 Wei SH, Zunger A. Giant and composition-dependent optical bowing coefficient in GaAsN alloys. Physical Review Letters. 76: 664-667. PMID 10061516 DOI: 10.1103/Physrevlett.76.664  0.345
2019 Wei SH, Zhang SB, Zunger A. Off-center atomic displacements in zinc-blende semiconductor. Physical Review Letters. 70: 1639-1642. PMID 10053346 DOI: 10.1103/Physrevlett.70.1639  0.406
2019 Laks DB, Wei SH, Zunger A. Evolution of alloy properties with long-range order. Physical Review Letters. 69: 3766-3769. PMID 10046908 DOI: 10.1103/Physrevlett.69.3766  0.369
2019 Wei SH, Zunger A. Role of d orbitals in valence-band offsets of common-anion semiconductors. Physical Review Letters. 59: 144-147. PMID 10035124 DOI: 10.1103/Physrevlett.59.144  0.402
2019 Wei SH, Zunger A. Alloy-stabilized semiconducting and magnetic zinc-blende phase of MnTe. Physical Review Letters. 56: 2391-2394. PMID 10032974 DOI: 10.1103/Physrevlett.56.2391  0.406
2019 Wei SH, Krakauer H. Local-density-functional calculation of the pressure-induced metallization of BaSe and BaTe. Physical Review Letters. 55: 1200-1203. PMID 10031754 DOI: 10.1103/Physrevlett.55.1200  0.536
2019 Wei SH, Zunger A. Optical properties of zinc-blende semiconductor alloys: Effects of epitaxial strain and atomic ordering. Physical Review. B, Condensed Matter. 49: 14337-14351. PMID 10010515 DOI: 10.1103/Physrevb.49.14337  0.388
2019 Wei SH, Zunger A. Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides. Physical Review. B, Condensed Matter. 48: 6111-6115. PMID 10009148 DOI: 10.1103/Physrevb.48.6111  0.328
2019 Wei SH, Zunger A. Chemical trends in band offsets of Zn- and Mn-based II-VI superlattices: d-level pinning and offset compression. Physical Review. B, Condensed Matter. 53: R10457-R10460. PMID 9982705 DOI: 10.1103/Physrevb.53.R10457  0.344
2019 Franceschetti A, Wei SH, Zunger A. Effects of ordering on the electron effective mass and strain deformation potential in GaInP2: Deficiencies of the k Physical Review. B, Condensed Matter. 52: 13992-13997. PMID 9980615 DOI: 10.1103/Physrevb.52.13992  0.384
2019 Wei SH, Zunger A. InAsSb/InAs: A type-I or a type-II band alignment. Physical Review. B, Condensed Matter. 52: 12039-12044. PMID 9980345 DOI: 10.1103/Physrevb.52.12039  0.359
2019 Wei SH, Zunger A. Theory of reflectance-difference spectroscopy in ordered III-V semiconductor alloys. Physical Review. B, Condensed Matter. 51: 14110-14114. PMID 9978337 DOI: 10.1103/Physrevb.51.14110  0.403
2019 Yeh CY, Wei SH, Zunger A. Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors. Physical Review. B, Condensed Matter. 50: 2715-2718. PMID 9976506 DOI: 10.1103/Physrevb.50.2715  0.361
2019 Franceschetti A, Wei SH, Zunger A. Absolute deformation potentials of Al, Si, and NaCl. Physical Review. B, Condensed Matter. 50: 17797-17801. PMID 9976212 DOI: 10.1103/Physrevb.50.17797  0.379
2019 Franceschetti A, Wei SH, Zunger A. Type-II-->type-I transition in (GaX)n/(InX)n (001) superlattices (X=P, Sb) as a function of period n. Physical Review. B, Condensed Matter. 50: 8094-8097. PMID 9974819 DOI: 10.1103/Physrevb.50.8094  0.363
2019 Wei SH, Zunger A. Negative spin-orbit bowing in semiconductor alloys. Physical Review. B, Condensed Matter. 39: 6279-6282. PMID 9949068 DOI: 10.1103/Physrevb.39.6279  0.376
2019 Wei SH, Zunger A. Band gaps and spin-orbit splitting of ordered and disordered AlxGa1-xAs and GaAsxSb1-x alloys. Physical Review. B, Condensed Matter. 39: 3279-3304. PMID 9948630 DOI: 10.1103/Physrevb.39.3279  0.377
2019 Wei SH, Zunger A. Electronic structure of M3ISb-type filled tetrahedral semiconductors. Physical Review. B, Condensed Matter. 35: 3952-3961. PMID 9941919 DOI: 10.1103/Physrevb.35.3952  0.315
2019 Wei SH, Zunger A. Total-energy and band-structure calculations for the semimagnetic Cd1-xMnxTe semiconductor alloy and its binary constituents. Physical Review. B, Condensed Matter. 35: 2340-2365. PMID 9941684 DOI: 10.1103/Physrevb.35.2340  0.378
2019 Sabino FP, Wei S, Janotti A. Enabling visible-light absorption and p -type doping in In2O3 by adding Bi Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.034605  0.427
2019 Zhang P, Kim Y, Wei S. Origin of High- TC Ferromagnetism in Isovalent-Doped III-V Semiconductors Physical Review Applied. 11. DOI: 10.1103/Physrevapplied.11.054058  0.318
2019 Li J, Yang J, Wu T, Wei S. Formation of DY center as n-type limiting defects in octahedral semiconductors: the case of Bi-doped hybrid halide perovskites Journal of Materials Chemistry C. 7: 4230-4234. DOI: 10.1039/C8Tc06222F  0.334
2019 Li J, Yuan Z, Chen S, Gong X, Wei S. Effective and Noneffective Recombination Center Defects in Cu2ZnSnS4: Significant Difference in Carrier Capture Cross Sections Chemistry of Materials. 31: 826-833. DOI: 10.1021/Acs.Chemmater.8B03933  0.312
2018 Shang MH, Zhang J, Zhang P, Yang Z, Zheng J, Haque MA, Yang W, Wei SH, Wu T. Stable Bandgap-Tunable Hybrid Perovskites with Alloyed Pb-Ba Cations for High-Performance Photovoltaic Applications. The Journal of Physical Chemistry Letters. PMID 30554516 DOI: 10.1021/Acs.Jpclett.8B03352  0.375
2018 Rao YC, Zhang P, Li SF, Duan XM, Wei SH. Modulation of electronic and magnetic properties of edge hydrogenated armchair phosphorene nanoribbons by transition metal adsorption. Physical Chemistry Chemical Physics : Pccp. PMID 29701208 DOI: 10.1039/C8Cp00880A  0.348
2018 Yuan L, Deng H, Li S, Wei S, Luo J. Unified theory of direct or indirect band-gap nature of conventional semiconductors Physical Review B. 98: 245203. DOI: 10.1103/Physrevb.98.245203  0.42
2018 Huo Z, Wei S, Yin W. High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics Journal of Physics D: Applied Physics. 51: 474003. DOI: 10.1088/1361-6463/Aae1Ee  0.388
2018 Zhang Y, Chen S, Xu P, Xiang H, Gong X, Walsh A, Wei S. Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH 3 NH 3 PbI 3 * Chinese Physics Letters. 35: 036104. DOI: 10.1088/0256-307X/35/3/036104  0.492
2018 Zheng X, Wang H, Yu X, Feng J, Shen X, Zhang S, Yang R, Zhou X, Xu Y, Yu R, Xiang H, Hu Z, Jin C, Zhang R, Wei S, et al. Magnetic origin of phase stability in cubic γ-MoN Applied Physics Letters. 113: 221901. DOI: 10.1063/1.5048540  0.352
2018 Sabino FP, Oliveira LNd, Wei S, Silva JLFd. Tuning the optical bandgap in multi-cation compound transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12 Journal of Applied Physics. 123: 55704. DOI: 10.1063/1.5018056  0.384
2017 Yang J, Zhang P, Wei SH. Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study. The Journal of Physical Chemistry Letters. 31-35. PMID 29232944 DOI: 10.1021/acs.jpclett.7b02992  0.311
2017 Ablekim T, Swain SK, Yin WJ, Zaunbrecher K, Burst J, Barnes TM, Kuciauskas D, Wei SH, Lynn KG. Self-compensation in arsenic doping of CdTe. Scientific Reports. 7: 4563. PMID 28676701 DOI: 10.1038/S41598-017-04719-0  0.397
2017 Zhao X, Yang J, Fu Y, Yang D, Xu Q, Yu L, Wei SH, Zhang L. Design of Lead-free Inorganic Halide Perovskites for Solar Cells via Cation-transmutation. Journal of the American Chemical Society. PMID 28112933 DOI: 10.1021/Jacs.6B09645  0.342
2017 Sabino FP, Nunes Oliveira L, Wei SH, Da Silva JL. Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 085501. PMID 28060770 DOI: 10.1088/1361-648X/Aa4E8C  0.349
2017 Yang J, Metzger WK, Wei S. Carrier providers or killers: The case of Cu defects in CdTe Applied Physics Letters. 111: 042106. DOI: 10.1063/1.4986077  0.36
2017 Yang J, Yuan Q, Deng H, Wei S, Yakobson BI. Earth-Abundant and Non-Toxic SiX (X=S, Se) Monolayers as Highly Efficient Thermoelectric Materials Journal of Physical Chemistry C. 121: 123-128. DOI: 10.1021/Acs.Jpcc.6B10163  0.303
2017 Yin Y, Huang Y, Wu Y, Chen G, Yin W, Wei S, Gong X. Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite Chemistry of Materials. 29: 9429-9435. DOI: 10.1021/Acs.Chemmater.7B03507  0.402
2016 Deng HX, Luo JW, Li SS, Wei SH. Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors. Physical Review Letters. 117: 165901. PMID 27792391 DOI: 10.1103/Physrevlett.117.165901  0.31
2016 Kang J, Zhang L, Wei SH. A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors. The Journal of Physical Chemistry Letters. PMID 26800573 DOI: 10.1021/Acs.Jpclett.5B02687  0.334
2016 Yang J, Zhang Y, Yin WJ, Gong X, Yakobson BI, Wei SH. Two-dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction. Nano Letters. PMID 26741149 DOI: 10.1021/Acs.Nanolett.5B04341  0.318
2016 Yang JH, Yin WJ, Park JS, Ma J, Wei SH. Review on first-principles study of defect properties of CdTe as a solar cell absorber Semiconductor Science and Technology. 31. DOI: 10.1088/0268-1242/31/8/083002  0.371
2016 Park JS, Yang JH, Barnes T, Wei SH. Effect of intermixing at CdS/CdTe interface on defect properties Applied Physics Letters. 109. DOI: 10.1063/1.4959848  0.396
2016 Park JS, Kang J, Yang JH, McMahon WE, Wei SH. Polymerization of defect states at dislocation cores in InAs Journal of Applied Physics. 119. DOI: 10.1063/1.4940743  0.4
2016 Li Z, Yang M, Park JS, Wei SH, Berry JJ, Zhu K. Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys Chemistry of Materials. 28: 284-292. DOI: 10.1021/Acs.Chemmater.5B04107  0.317
2016 Yuan Z, Chen S, Xie Y, Park J, Xiang H, Gong X, Wei S. Na-Diffusion Enhanced p-type Conductivity in Cu(In,Ga)Se2: A New Mechanism for Efficient Doping in Semiconductors Advanced Energy Materials. 6: 1601191. DOI: 10.1002/Aenm.201601191  0.316
2015 Park JS, Choi S, Yan Y, Yang Y, Luther JM, Wei SH, Parilla P, Zhu K. Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal. The Journal of Physical Chemistry Letters. 6: 4304-4308. PMID 26722966 DOI: 10.1021/Acs.Jpclett.5B01699  0.375
2015 Liu Y, Stradins P, Wei SH. Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors. Angewandte Chemie (International Ed. in English). PMID 26597004 DOI: 10.1002/Anie.201508828  0.313
2015 Huo N, Yang J, Huang L, Wei Z, Li SS, Wei SH, Li J. Tunable Polarity Behavior and Self-Driven Photoswitching in p-WSe2 /n-WS2 Heterojunctions. Small (Weinheim An Der Bergstrasse, Germany). PMID 26296851 DOI: 10.1002/Smll.201501206  0.343
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites. Angewandte Chemie (International Ed. in English). 54: 1791-4. PMID 25504875 DOI: 10.1002/Anie.201409740  0.5
2015 Sabino FP, Besse R, Oliveira LN, Wei SH, Da Silva JLF. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2 O3(M=Al,Ga,In) Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.205308  0.305
2015 Huang B, Zhuang HL, Yoon M, Sumpter BG, Wei SH. Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.121401  0.411
2015 Deng HX, Luo JW, Wei SH. Chemical trends of stability and band alignment of lattice-matched II-VI/III-V semiconductor interfaces Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.075315  0.361
2015 Park JS, Yang JH, Kanevce A, Choi S, Repins IL, Wei SH. Ordering-induced direct-to-indirect band gap transition in multication semiconductor compounds Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.075204  0.361
2015 Choi SG, Park JS, Donohue AL, Christensen ST, To B, Beall C, Wei SH, Repins IL. Electronic structure and optical properties of cu2zngese4: First-principles calculations and vacuum-ultraviolet spectroscopic ellipsometric studies Physical Review Applied. 4. DOI: 10.1103/Physrevapplied.4.054006  0.39
2015 Li YH, Xia Q, Guo SK, Ma ZQ, Gao YB, Gong XG, Wei SH. O-O bonding stabilized zinc vacancy as origin of p-type doping on Σ7 ZnO grain boundary Journal of Applied Physics. 118. DOI: 10.1063/1.4927295  0.354
2015 Yang JH, Yin WJ, Park JS, Burst J, Metzger WK, Gessert T, Barnes T, Wei SH. Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing Journal of Applied Physics. 118. DOI: 10.1063/1.4926748  0.337
2015 Choi SG, Kang J, Li J, Haneef H, Podraza NJ, Beall C, Wei SH, Christensen ST, Repins IL. Optical function spectra and bandgap energy of Cu2SnSe3 Applied Physics Letters. 106. DOI: 10.1063/1.4907202  0.336
2015 He Y, Zhang T, Shi X, Wei S, Chen L. High thermoelectric performance in copper telluride Npg Asia Materials. 7: e210-e210. DOI: 10.1038/Am.2015.91  0.333
2015 Kanevce A, Repins I, Wei SH. Impact of bulk properties and local secondary phases on the Cu2(Zn,Sn)Se4 solar cells open-circuit voltage Solar Energy Materials and Solar Cells. 133: 119-125. DOI: 10.1016/J.Solmat.2014.10.042  0.359
2015 Ma J, Wei SH. Origin of the structural diversity of M2O3 (M = Al, Ga, In) Computational Materials Science. 104: 35-39. DOI: 10.1016/J.Commatsci.2015.03.017  0.346
2015 Deng HX, Huang B, Wei SH. Stable interface structures of heterovalent semiconductor superlattices: The case of (GaSb)n(ZnTe)n Computational Materials Science. 98: 340-344. DOI: 10.1016/J.Commatsci.2014.11.008  0.332
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites Angewandte Chemie - International Edition. 54: 1791-1794. DOI: 10.1002/anie.201409740  0.377
2014 Yin WJ, Yan Y, Wei SH. Anomalous Alloy Properties in Mixed Halide Perovskites. The Journal of Physical Chemistry Letters. 5: 3625-31. PMID 26278729 DOI: 10.1021/Jz501896W  0.38
2014 Kim J, Yin WJ, Kang J, Yan Y, Wei SH, Al-Jassim MM. Creating intermediate bands in ZnTe via co-alloying approach Applied Physics Express. 7: 121201. DOI: 10.7567/Apex.7.121201  0.398
2014 Huang B, Chen S, Deng HX, Wang LW, Contreras MA, Noufi R, Wei SH. Origin of reduced efficiency in Cu(In,Ga)Se2 solar cells with high ga concentration: Alloy solubility versus intrinsic defects Ieee Journal of Photovoltaics. 4: 477-482. DOI: 10.1109/Jphotov.2013.2285617  0.33
2014 Yang JH, Park JS, Kang J, Metzger W, Barnes T, Wei SH. Tuning the Fermi level beyond the equilibrium doping limit through quenching: The case of CdTe Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.245202  0.373
2014 Ma J, Yang J, Wei SH, Da Silva JLF. Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case of CdTe Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.155208  0.327
2014 Ma J, Deng HX, Luo JW, Wei SH. Origin of the failed ensemble average rule for the band gaps of disordered nonisovalent semiconductor alloys Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.115201  0.367
2014 Park JS, Yang JH, Ramanathan K, Wei SH. Defect properties of Sb- and Bi-doped CuInSe2: The effect of the deep lone-pair s states Applied Physics Letters. 105. DOI: 10.1063/1.4904223  0.407
2014 Xu P, Chen S, Xiang HJ, Gong XG, Wei SH. Influence of defects and synthesis conditions on the photovoltaic performance of perovskite semiconductor CsSnI3 Chemistry of Materials. 26: 6068-6072. DOI: 10.1021/Cm503122J  0.351
2014 Wang C, Chen S, Yang JH, Lang L, Xiang HJ, Gong XG, Walsh A, Wei SH. Design of I2-II-IV-VI4 semiconductors through element substitution: The thermodynamic stability limit and chemical trend Chemistry of Materials. 26: 3411-3417. DOI: 10.1021/Cm500598X  0.511
2014 Yin WJ, Wu Y, Wei SH, Noufi R, Al-Jassim MM, Yan Y. Engineering grain boundaries in Cu2ZnSnSe4 for better cell performance: A first-principle study Advanced Energy Materials. 4. DOI: 10.1002/Aenm.201300712  0.388
2014 Huo N, Kang J, Wei Z, Li SS, Li J, Wei SH. Novel and enhanced optoelectronic performances of multilayer MoS2 -WS2 heterostructure transistors Advanced Functional Materials. 24: 7025-7031. DOI: 10.1002/Adfm.201401504  0.317
2013 Xiang HJ, Huang B, Kan E, Wei SH, Gong XG. Towards direct-gap silicon phases by the inverse band structure design approach. Physical Review Letters. 110: 118702. PMID 25166584 DOI: 10.1103/Physrevlett.110.118702  0.377
2013 Huang B, Xiang HJ, Wei SH. Chemical functionalization of silicene: spontaneous structural transition and exotic electronic properties. Physical Review Letters. 111: 145502. PMID 24138253 DOI: 10.1103/Physrevlett.111.145502  0.381
2013 Kang J, Glatzmaier GC, Wei SH. Origin of the bismuth-induced decohesion of nickel and copper grain boundaries. Physical Review Letters. 111: 055502. PMID 23952417 DOI: 10.1103/Physrevlett.111.055502  0.329
2013 Chen S, Walsh A, Gong XG, Wei SH. Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers. Advanced Materials (Deerfield Beach, Fla.). 25: 1522-39. PMID 23401176 DOI: 10.1002/Adma.201203146  0.561
2013 Dvorak M, Wei SH, Wu Z. Origin of the variation of exciton binding energy in semiconductors. Physical Review Letters. 110: 016402. PMID 23383813 DOI: 10.1103/Physrevlett.110.016402  0.391
2013 Liu HR, Yang JH, Zhang YY, Chen S, Walsh A, Xiang H, Gong X, Wei SH. Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting. Physical Chemistry Chemical Physics : Pccp. 15: 1778-81. PMID 23258482 DOI: 10.1039/C2Cp44484D  0.538
2013 Deng H, Wei S, Li S, Li J, Walsh A. Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors Physical Review B. 87. DOI: 10.1103/Physrevb.87.125203  0.542
2013 Shu Q, Yang JH, Chen S, Huang B, Xiang H, Gong XG, Wei SH. Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se 4 alloys as photovoltaic materials: Structural and electronic properties Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.115208  0.43
2013 Meng X, Chen Z, Wu F, Li SS, Li J, Wu J, Wei SH. Enhancing structural transition by carrier and quantum confinement: Stabilization of cubic InN quantum dots by Mn incorporation Applied Physics Letters. 103. DOI: 10.1063/1.4850755  0.352
2013 McMahon WE, Kang J, France RM, Norman AG, Friedman DJ, Wei SH. Ordering-enhanced dislocation glide in III-V alloys Journal of Applied Physics. 114. DOI: 10.1063/1.4833244  0.316
2013 Peng H, Li J, Wei S. Chemical trends of magnetic interaction in Mn-doped III-V semiconductors Applied Physics Letters. 102: 122409. DOI: 10.1063/1.4799164  0.362
2013 Liu HR, Yang JH, Xiang HJ, Gong XG, Wei SH. Origin of the superior conductivity of perovskite Ba(Sr)SnO3 Applied Physics Letters. 102. DOI: 10.1063/1.4798325  0.426
2013 Koo J, Hwang HJ, Huang B, Lee H, Lee H, Park M, Kwon Y, Wei S, Lee H. Exotic Geometrical and Electronic Properties in Hydrogenated Graphyne The Journal of Physical Chemistry C. 117: 11960-11967. DOI: 10.1021/Jp402286F  0.312
2012 Kang J, Zhu J, Curtis C, Blake D, Glatzmaier G, Kim YH, Wei SH. Atomically abrupt liquid-oxide interface stabilized by self-regulated interfacial defects: the case of Al/Al2O3 interfaces. Physical Review Letters. 108: 226105. PMID 23003629 DOI: 10.1103/Physrevlett.108.226105  0.318
2012 Huang B, Xiang H, Yu J, Wei SH. Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride. Physical Review Letters. 108: 206802. PMID 23003164 DOI: 10.1103/Physrevlett.108.206802  0.327
2012 Yang JH, Zhai Y, Liu H, Xiang H, Gong X, Wei SH. Si3AlP: a new promising material for solar cell absorber. Journal of the American Chemical Society. 134: 12653-7. PMID 22769022 DOI: 10.1021/Ja303892A  0.375
2012 Huang B, Xu Q, Wei S. Graphene Adsorbed on Corundum Surface: Clean Interface and Band Gap Opening Mrs Proceedings. 1407. DOI: 10.1557/Opl.2012.467  0.322
2012 Wu Y, Chen G, Wei S, Al-Jassim M, Yan Y. Unusual Nonlinear Strain Dependence of Valence-Band Splitting in ZnO Physical Review B. 86. DOI: 10.1103/Physrevb.86.155205  0.327
2012 Yin W, Ma J, Wei S, Al-Jassim MM, Yan Y. Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO Physical Review B. 86: 45211. DOI: 10.1103/Physrevb.86.045211  0.416
2012 Yin W, Wei S, Al-Jassim MM, Yan Y. Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis Physical Review B. 85: 201201. DOI: 10.1103/Physrevb.85.201201  0.354
2012 Deng H, Li S, Li J, Wei S. Effect of Hydrogen Passivation on the Electronic Structure of Ionic Semiconductor Nanostructures Physical Review B. 85: 195328. DOI: 10.1103/Physrevb.85.195328  0.401
2012 Kang J, Jung YS, Wei SH, Dillon AC. Implications of the formation of small polarons in Li 2O 2 for Li-air batteries Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.035210  0.331
2012 Chen S, Wang LW, Walsh A, Gong XG, Wei SH. Abundance of CuZn+ SnZn and 2CuZn +Sn Zn defect clusters in kesterite solar cells Applied Physics Letters. 101. DOI: 10.1063/1.4768215  0.518
2012 Liu HR, Chen S, Zhai YT, Xiang HJ, Gong XG, Wei SH. First-principles study on the effective masses of zinc-blend-derived Cu2Zn-IV-VI4 (IV=Sn, Ge, Si and VI=S, Se) Journal of Applied Physics. 112. DOI: 10.1063/1.4759322  0.353
2012 Li C, Li J, Li S, Xia J, Wei S. Selection rule of preferred doping site for n-type oxides Applied Physics Letters. 100: 262109. DOI: 10.1063/1.4731766  0.332
2012 Xu Q, Huang B, Zhao Y, Yan Y, Noufi R, Wei S. Crystal and electronic structures of CuxS solar cell absorbers Applied Physics Letters. 100: 061906. DOI: 10.1063/1.3682503  0.411
2012 Li Y, Yin W, Deng R, Chen R, Chen J, Yan Q, Yao B, Sun H, Wei S, Wu T. Realizing a SnO2-based ultraviolet light-emitting diode via breaking the dipole-forbidden rule Npg Asia Materials. 4: e30-e30. DOI: 10.1038/Am.2012.56  0.325
2012 Bak JH, Le V, Kang J, Wei S, Kim Y. First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks Journal of Physical Chemistry C. 116: 7386-7392. DOI: 10.1021/Jp210985A  0.31
2012 Ban C, Yin WJ, Tang H, Wei SH, Yan Y, Dillon AC. A novel codoping approach for enhancing the performance of liFePo 4 cathodes Advanced Energy Materials. 2: 1028-1032. DOI: 10.1002/Aenm.201200085  0.362
2012 Walsh A, Chen S, Wei SH, Gong XG. Kesterite thin-film solar cells: Advances in materials modelling of Cu 2 ZnSnS 4 Advanced Energy Materials. 2: 400-409. DOI: 10.1002/Aenm.201100630  0.531
2011 Walsh A, Da Silva JL, Wei SH. Multi-component transparent conducting oxides: progress in materials modelling. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334210. PMID 21813942 DOI: 10.1088/0953-8984/23/33/334210  0.432
2011 Yin WJ, Wei SH, Al-Jassim MM, Yan Y. Double-hole-mediated coupling of dopants and its impact on band gap engineering in TiO2. Physical Review Letters. 106: 066801. PMID 21405484 DOI: 10.1103/Physrevlett.106.066801  0.402
2011 Repins I, Vora N, Beall C, Wei S, Yan Y, Romero M, Teeter G, Du H, To B, Young M, Noufi R. Kesterites and Chalcopyrites: A Comparison of Close Cousins Mrs Proceedings. 1324. DOI: 10.1557/Opl.2011.844  0.336
2011 Chen S, Gong XG, Walsh A, Wei SH. Structural, electronic and defect properties of Cu 2ZnSn(S,Se) 4 alloys Materials Research Society Symposium Proceedings. 1370: 55-66. DOI: 10.1557/Opl.2011.764  0.554
2011 Huang B, Xu Q, Wei S. Theoretical study of corundum as an ideal gate dielectric material for graphene transistors Physical Review B. 84. DOI: 10.1103/Physrevb.84.155406  0.326
2011 Zhai YT, Chen S, Yang JH, Xiang HJ, Gong XG, Walsh A, Kang J, Wei SH. Structural diversity and electronic properties of Cu2SnX 3 (X=S, Se): A first-principles investigation Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.075213  0.582
2011 Chen S, Gong XG, Duan CG, Zhu ZQ, Chu JH, Walsh A, Yao YG, Ma J, Wei SH. Band structure engineering of multinary chalcogenide topological insulators Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245202  0.567
2011 Yang JH, Chen S, Xiang H, Gong XG, Wei SH. First-principles study of defect properties of zinc blende MgTe Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.235208  0.388
2011 Chen S, Walsh A, Yang JH, Gong XG, Sun L, Yang PX, Chu JH, Wei SH. Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.125201  0.549
2011 Zhao Y, Ban C, Xu Q, Wei SH, Dillon AC. Charge-driven structural transformation and valence versatility of boron sheets in magnesium borides Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.035406  0.309
2011 Wu Y, Chen G, Wei S, Al-Jassim MM, Yan Y. Origin of charge separation in III-nitride nanowires under strain Applied Physics Letters. 99: 262103. DOI: 10.1063/1.3673323  0.378
2011 Park J, Jang H, Kim S, Choi S, Lee H, Kang J, Wei S. Microstructure, optical property, and electronic band structure of cuprous oxide thin films Journal of Applied Physics. 110: 103503. DOI: 10.1063/1.3660782  0.363
2011 Yin W, Wei S, Al-Jassim MM, Yan Y. Prediction of the chemical trends of oxygen vacancy levels in binary metal oxides Applied Physics Letters. 99: 142109. DOI: 10.1063/1.3647756  0.303
2011 Yin W, Wei S, Ban C, Wu Z, Al-Jassim MM, Yan Y. Origin of Bonding between the SWCNT and the Fe3O4(001) Surface and the Enhanced Electrical Conductivity The Journal of Physical Chemistry Letters. 2: 2853-2858. DOI: 10.1021/Jz201277S  0.31
2011 Zhu J, Wei S. Tuning doping site and type by strain: Enhanced -type doping in Li doped ZnO Solid State Communications. 151: 1437-1439. DOI: 10.1016/J.Ssc.2011.07.003  0.335
2011 Zhang L, Wei S. Spatial charge distribution and conductivities of the LaAlO3/SrTiO3 interfaces: A theoretical study Solid State Communications. 151: 21-23. DOI: 10.1016/J.Ssc.2010.10.033  0.344
2011 Zhu J, Wei S. Overcoming doping bottleneck by using surfactant and strain Frontiers of Materials Science. 5: 335-341. DOI: 10.1007/S11706-011-0148-Y  0.359
2010 Kim YH, Kang J, Wei SH. Origin of enhanced dihydrogen-metal interaction in carboxylate bridged Cu2-paddle-wheel frameworks. Physical Review Letters. 105: 236105. PMID 21231485 DOI: 10.1103/Physrevlett.105.236105  0.324
2010 Chen S, Walsh A, Luo Y, Yang JH, Gong XG, Wei SH. Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.195203  0.541
2010 Deng H, Li J, Li S, Peng H, Xia J, Wang L, Wei S. Band crossing in isovalent semiconductor alloys with large size mismatch: First-principles calculations of the electronic structure of Bi and N incorporated GaAs Physical Review B. 82. DOI: 10.1103/Physrevb.82.193204  0.44
2010 Zhang L, Zhou X, Wang H, Xu J, Li J, Wang EG, Wei S. Origin of insulating behavior of the p-type LaAlO3/SrTiO3 interface: Polarization-induced asymmetric distribution of oxygen vacancies Physical Review B. 82. DOI: 10.1103/Physrevb.82.125412  0.312
2010 Yin W, Tang H, Wei S, Al-Jassim MM, Turner J, Yan Y. Band Structure Engineering of Semiconductors for Enhanced Photoelectrochemical Water Splitting: The Case of TiO2 Physical Review B. 82: 45106. DOI: 10.1103/Physrevb.82.045106  0.339
2010 Xiang HJ, Wei S, Gong XG. Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory Physical Review B. 82. DOI: 10.1103/Physrevb.82.035416  0.304
2010 Chen S, Yang J, Gong XG, Walsh A, Wei S. Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4 Physical Review B. 81. DOI: 10.1103/Physrevb.81.245204  0.541
2010 Yin W, Chen S, Yang J, Gong X, Yan Y, Wei S. Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction Applied Physics Letters. 96: 221901. DOI: 10.1063/1.3430005  0.415
2010 Deng H, Li J, Li S, Xia J, Walsh A, Wei S. Origin of antiferromagnetism in CoO: A density functional theory study Applied Physics Letters. 96: 162508. DOI: 10.1063/1.3402772  0.487
2010 Zhang L, McMahon WE, Wei S. Passivation of deep electronic states of partial dislocations in GaAs: A theoretical study Applied Physics Letters. 96: 121912. DOI: 10.1063/1.3364140  0.322
2010 Chen S, Gong XG, Walsh A, Wei S. Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 Applied Physics Letters. 96: 021902. DOI: 10.1063/1.3275796  0.517
2009 Xiang HJ, Da Silva JL, Branz HM, Wei SH. Understanding the clean interface between covalent Si and ionic Al2O3. Physical Review Letters. 103: 116101. PMID 19792386 DOI: 10.1103/Physrevlett.103.116101  0.343
2009 Arantes JT, Lima MP, Fazzio A, Xiang H, Wei SH, Dalpian GM. Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study. The Journal of Physical Chemistry. B. 113: 5376-80. PMID 19368408 DOI: 10.1021/Jp8101018  0.385
2009 Gai Y, Li J, Li SS, Xia JB, Wei SH. Design of narrow-gap TiO2: a passivated codoping approach for enhanced photoelectrochemical activity. Physical Review Letters. 102: 036402. PMID 19257373 DOI: 10.1103/Physrevlett.102.036402  0.39
2009 Peng H, Xiang HJ, Wei SH, Li SS, Xia JB, Li J. Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors. Physical Review Letters. 102: 017201. PMID 19257233 DOI: 10.1103/Physrevlett.102.017201  0.382
2009 Walsh A, Da Silva JLF, Wei S. Walsh, Da Silva, and Wei Reply: Physical Review Letters. 102. DOI: 10.1103/Physrevlett.102.159702  0.478
2009 Da Silva JLF, Walsh A, Wei S. Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6 Physical Review B. 80. DOI: 10.1103/Physrevb.80.214118  0.516
2009 Gai Y, Li J, Li S, Xia J, Yan Y, Wei S. Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation Physical Review B. 80. DOI: 10.1103/Physrevb.80.153201  0.387
2009 Xiang HJ, Wei S, Chen S, Gong XG. Ordered ground state wurtzite alloys from zinc-blende parent compounds Physical Review B. 80: 113201. DOI: 10.1103/Physrevb.80.113201  0.337
2009 Zhang L, Yan Y, Wei S. Enhancing dopant solubility via epitaxial surfactant growth Physical Review B. 80. DOI: 10.1103/Physrevb.80.073305  0.351
2009 Zhang Y, Mascarenhas A, Wei S, Wang L. Comparison of atomistic simulations and statistical theories for variable degree of long-range order in semiconductor alloys Physical Review B. 80. DOI: 10.1103/Physrevb.80.045206  0.339
2009 Ye H, Chen G, Wu Y, Zhu Y, Wei S. Stability of a planar-defect structure of the wurtzite AlN(101¯0)surface: Density functional study Physical Review B. 80. DOI: 10.1103/Physrevb.80.033301  0.335
2009 Yang J, Chen S, Yin W, Gong XG, Walsh A, Wei S. Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in theB3,B4, andB8 structures Physical Review B. 79. DOI: 10.1103/Physrevb.79.245202  0.531
2009 Dalpian GM, Da Silva JLF, Wei S. Ferrimagnetic Fe-doped GaN: An unusual magnetic phase in dilute magnetic semiconductors Physical Review B. 79. DOI: 10.1103/Physrevb.79.241201  0.318
2009 Chen S, Gong XG, Walsh A, Wei S. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds Physical Review B. 79. DOI: 10.1103/Physrevb.79.165211  0.574
2009 Walsh A, Silva JLFD, Yan Y, Al-Jassim MM, Wei S. 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 Physical Review B. 79: 73105. DOI: 10.1103/Physrevb.79.073105  0.546
2009 Soon A, Cui XY, Delley B, Wei SH, Stampfl C. Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu 2-δO Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.035205  0.37
2009 Da Silva JLF, Walsh A, Wei S, Lee H. Atomistic origins of the phase transition mechanism in Ge2Sb2Te5 Journal of Applied Physics. 106: 113509. DOI: 10.1063/1.3264883  0.497
2009 Chen S, Yin W, Yang J, Gong XG, Walsh A, Wei S. Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources Applied Physics Letters. 95: 052102. DOI: 10.1063/1.3193662  0.532
2009 Wu Y, Chen G, Ye H, Zhu Y, Wei S. Origin of the phase transition of AlN, GaN, and ZnO nanowires Applied Physics Letters. 94: 253101. DOI: 10.1063/1.3159816  0.341
2009 Wu F, Kan E, Xiang H, Wei S, Whangbo M, Yang J. Magnetic states of zigzag graphene nanoribbons from first principles Applied Physics Letters. 94: 223105. DOI: 10.1063/1.3147854  0.304
2009 Li Y, Walsh A, Chen S, Yin W, Yang J, Li J, Da Silva JLF, Gong XG, Wei S. Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors Applied Physics Letters. 94: 212109. DOI: 10.1063/1.3143626  0.543
2009 Chen S, Gong XG, Walsh A, Wei S. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights Applied Physics Letters. 94: 041903. DOI: 10.1063/1.3074499  0.581
2009 Xiang H, Wei SH, Gong X. Identifying optimal inorganic nanomaterials for hybrid solar cells Journal of Physical Chemistry C. 113: 18968-18972. DOI: 10.1021/Jp907942P  0.329
2009 Walsh A, Da Silva JLF, Wei S. Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides Chemistry of Materials. 21: 5119-5124. DOI: 10.1021/Cm9020113  0.554
2009 Chen S, Gong XG, Wei S. Configuration dependence of the electronic structure and optical properties of BC2N alloys Physica Status Solidi B-Basic Solid State Physics. 246: 589-593. DOI: 10.1002/Pssb.200880541  0.37
2008 Zhang L, Da Silva JL, Li J, Yan Y, Gessert TA, Wei SH. Effect of copassivation of Cl and Cu on CdTe grain boundaries. Physical Review Letters. 101: 155501. PMID 18999610 DOI: 10.1103/Physrevlett.101.155501  0.367
2008 Walsh A, Da Silva JL, Wei SH. Theoretical description of carrier mediated magnetism in cobalt doped ZnO. Physical Review Letters. 100: 256401. PMID 18643681 DOI: 10.1103/Physrevlett.100.256401  0.564
2008 Da Silva JL, Yan Y, Wei SH. Rules of structure formation for the homologous InMO3(ZnO)n compounds. Physical Review Letters. 100: 255501. PMID 18643674 DOI: 10.1103/Physrevlett.100.255501  0.326
2008 Xiang HJ, Wei SH. Enhanced ferromagnetic stability in Cu doped passivated GaN nanowires. Nano Letters. 8: 1825-9. PMID 18537293 DOI: 10.1021/Nl080261N  0.355
2008 Walsh A, Da Silva JL, Wei SH, Körber C, Klein A, Piper LF, DeMasi A, Smith KE, Panaccione G, Torelli P, Payne DJ, Bourlange A, Egdell RG. Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy. Physical Review Letters. 100: 167402. PMID 18518246 DOI: 10.1103/Physrevlett.100.167402  0.561
2008 Xiang HJ, Wei SH, Whangbo MH. Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation. Physical Review Letters. 100: 167207. PMID 18518244 DOI: 10.1103/Physrevlett.100.167207  0.301
2008 Ye H, Chen G, Wu Y, Zhu Y, Wei S. Relaxation models of the (110) zinc-blende III-V semiconductor surfaces: Density functional study Physical Review B. 78. DOI: 10.1103/Physrevb.78.193308  0.315
2008 Xiang HJ, Wei S, Silva JLFD, Li J. Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires Physical Review B. 78. DOI: 10.1103/Physrevb.78.193301  0.416
2008 Yin W, Gong X, Wei S. Origin of the unusually large band-gap bowing and the breakdown of the band-edge distribution rule in theSnxGe1−xalloys Physical Review B. 78. DOI: 10.1103/Physrevb.78.161203  0.409
2008 Walsh A, Da Silva JLF, Wei S. Origins of band-gap renormalization in degenerately doped semiconductors Physical Review B. 78. DOI: 10.1103/Physrevb.78.075211  0.573
2008 Zhu YZ, Chen GD, Ye H, Walsh A, Moon CY, Wei S. Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys Physical Review B. 77. DOI: 10.1103/Physrevb.77.245209  0.559
2008 Li J, Wei S, Li S, Xia J. Origin of the doping bottleneck in semiconductor quantum dots: A first-principles study Physical Review B. 77. DOI: 10.1103/Physrevb.77.113304  0.36
2008 Wang F, Li J, Li S, Xia J, Wei S. Mg acceptor energy levels inAlxInyGa1−x−yNquaternary alloys: An approach to overcome thep-type doping bottleneck in nitrides Physical Review B. 77. DOI: 10.1103/Physrevb.77.113202  0.402
2008 Chen S, Gong XG, Wei S. Ground-State Structure of Coherent Lattice-Mismatched Zinc-Blende A1-xBxC Semiconductor Alloys (x=0.25 and 0.75) Physical Review B. 77: 73305. DOI: 10.1103/Physrevb.77.073305  0.35
2008 Silva JLFD, Dalpian GM, Wei S. Carrier-induced enhancement and suppression of ferromagnetism in Zn1-xCrxTe and Ga1-xCrxAs: origin of the spinodal decomposition New Journal of Physics. 10: 113007. DOI: 10.1088/1367-2630/10/11/113007  0.351
2008 Wu Y, Chen G, Ye H, Zhu Y, Wei S. Structural and electronic properties of [0001] AlN nanowires: A first-principles study Journal of Applied Physics. 104: 084313. DOI: 10.1063/1.3003528  0.403
2008 Park J, Baek SH, Kang TD, Lee H, Kang Y, Lee T, Suh D, Kim KJ, Kim CK, Khang YH, Da Silva JLF, Wei S. Optical properties of (GeTe, Sb2Te3) pseudobinary thin films studied with spectroscopic ellipsometry Applied Physics Letters. 93: 021914. DOI: 10.1063/1.2959818  0.392
2008 Walsh A, Yan Y, Al-Jassim MM, Wei S. Electronic, energetic, and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: A DFT+U study Journal of Physical Chemistry C. 112: 12044-12050. DOI: 10.1021/Jp711566K  0.538
2008 Yan Y, Wei S. Doping asymmetry in wide-bandgap semiconductors: Origins and solutions Physica Status Solidi (B). 245: 641-652. DOI: 10.1002/Pssb.200743334  0.321
2007 Yan Y, Li J, Wei SH, Al-Jassim MM. Possible approach to overcome the doping asymmetry in wideband gap semiconductors. Physical Review Letters. 98: 135506. PMID 17501215 DOI: 10.1103/Physrevlett.98.135506  0.386
2007 Walsh A, Wei S. Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting Physical Review B. 76. DOI: 10.1103/Physrevb.76.195208  0.566
2007 Walsh A, Wei SH, Yan Y, Al-Jassim MM, Turner JA, Woodhouse M, Parkinson BA. Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.165119  0.515
2007 Xu Q, Luo J, Li S, Xia J, Li J, Wei S. Chemical trends of defect formation in Si quantum dots: The case of group-III and group-V dopants Physical Review B. 75. DOI: 10.1103/Physrevb.75.235304  0.31
2007 Chen S, Gong XG, Wei S. Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(X=Sand Se) and their alloys Physical Review B. 75. DOI: 10.1103/Physrevb.75.205209  0.449
2007 Silva JLFD, Wei S, Zhou J, Wu X. Stability and electronic structures of CuxTe Applied Physics Letters. 91: 91902. DOI: 10.1063/1.2775835  0.427
2007 Wang F, Li S, Xia J, Jiang HX, Lin JY, Li J, Wei S. Effects of the wave function localization in AlInGaN quaternary alloys Applied Physics Letters. 91: 061125. DOI: 10.1063/1.2769958  0.411
2007 Yan Y, Silva JLFD, Wei S, Al-Jassim M. Atomic structure of In2O3–ZnO systems Applied Physics Letters. 90: 261904. DOI: 10.1063/1.2751596  0.304
2006 Li J, Carrier P, Wei SH, Li SS, Xia JB. Mutual passivation of donors and isovalent nitrogen in GaAs. Physical Review Letters. 96: 035505. PMID 16486726 DOI: 10.1103/Physrevlett.96.035505  0.366
2006 Moon C, Wei S, Zhu YZ, Chen GD. Band-gap bowing coefficients in large size-mismatched II-VI alloys: first-principles calculations Physical Review B. 74. DOI: 10.1103/Physrevb.74.233202  0.382
2006 Moon C, Wei S. Erratum: Band gap of Hg chalcogenides: Symmetry-reduction-induced band-gap opening of materials with inverted band structures [Phys. Rev. B74, 045205 (2006)] Physical Review B. 74. DOI: 10.1103/Physrevb.74.129901  0.398
2006 Li J, Wei S, Li S, Xia J. Design of shallow acceptors inZnO: First-principles band-structure calculations Physical Review B. 74. DOI: 10.1103/Physrevb.74.081201  0.417
2006 Moon C, Wei S. Band gap of Hg chalcogenides: Symmetry-reduction-induced band-gap opening of materials with inverted band structures Physical Review B. 74. DOI: 10.1103/Physrevb.74.045205  0.426
2006 Li Y, Gong XG, Wei S. Ab initioall-electron calculation of absolute volume deformation potentials of IV-IV, III-V, and II-VI semiconductors: The chemical trends Physical Review B. 73. DOI: 10.1103/Physrevb.73.245206  0.375
2006 Dalpian GM, Wei S. Electron-mediated ferromagnetism and negatives−dexchange splitting in semiconductors Physical Review B. 73. DOI: 10.1103/Physrevb.73.245204  0.397
2006 Na-Phattalung S, Smith MF, Kim K, Du M, Wei S, Zhang SB, Limpijumnong S. First-principles study of native defects in anatase Ti O 2 Physical Review B. 73: 125205. DOI: 10.1103/Physrevb.73.125205  0.366
2006 Li J, Wei S. Alignment of isovalent impurity levels: Oxygen impurity in II-VI semiconductors Physical Review B. 73. DOI: 10.1103/Physrevb.73.041201  0.329
2006 Yan Y, Al-Jassim MM, Wei S. Doping of ZnO by group-IB elements Applied Physics Letters. 89: 181912. DOI: 10.1063/1.2378404  0.365
2006 Dalpian GM, Yan Y, Wei S. Impurity-induced phase stabilization of semiconductors Applied Physics Letters. 89: 11907. DOI: 10.1063/1.2218311  0.388
2006 Dalpian GM, Wei S, Gong X, da Silva AJ, Fazzio A. Phenomenological band structure model of magnetic coupling in semiconductors Solid State Communications. 138: 353-358. DOI: 10.1016/J.Ssc.2006.03.002  0.372
2006 Limpijumnong S, Li X, Wei S, Zhang SB. Probing deactivations in Nitrogen doped ZnO by vibrational signatures: A first principles study Physica B-Condensed Matter. 376: 686-689. DOI: 10.1016/J.Physb.2005.12.172  0.349
2006 Li X, Asher SE, Limpijumnong S, Keyes BM, Perkins CL, Barnes TM, Moutinho HR, Luther JM, Zhang SB, Wei SH, Coutts TJ. Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD Journal of Crystal Growth. 287: 94-100. DOI: 10.1016/J.Jcrysgro.2005.10.050  0.32
2006 Dalpian GM, Wei S. Carrier-mediated stabilization of ferromagnetism in semiconductors: holes and electrons Physica Status Solidi B-Basic Solid State Physics. 243: 2170-2187. DOI: 10.1002/Pssb.200666809  0.411
2005 Li J, Wei SH, Wang LW. Stability of the DX- center in GaAs quantum dots. Physical Review Letters. 94: 185501. PMID 15904382 DOI: 10.1103/Physrevlett.94.185501  0.313
2005 Dalpian GM, Wei S. Photoinduced cation interstitial diffusion in II–VI semiconductors Physical Review B. 72. DOI: 10.1103/Physrevb.72.075208  0.341
2005 Segev D, Wei SH. Structure-derived electronic and optical properties of transparent conducting oxides Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.125129  0.448
2005 Álvarez-García J, Barcones B, Pérez-Rodríguez A, Romano-Rodríguez A, Morante JR, Janotti A, Wei S, Scheer R. Vibrational and crystalline properties of polymorphicCuInC2(C=Se,S)chalcogenides Physical Review B. 71. DOI: 10.1103/Physrevb.71.054303  0.319
2005 Dalpian GM, Wei S. Transition from ferromagnetism to antiferromagnetism in Ga1−xMnxN Journal of Applied Physics. 98: 083905. DOI: 10.1063/1.2115091  0.354
2005 Limpijumnong S, Li X, Wei S, Zhang SB. Substitutional diatomic molecules NO, NC, CO, N2, and O2: Their vibrational frequencies and effects on p doping of ZnO Applied Physics Letters. 86: 211910. DOI: 10.1063/1.1931823  0.326
2005 Li X, Keyes B, Asher S, Zhang SB, Wei S, Coutts TJ, Limpijumnong S, Walle CGVd. Hydrogen passivation effect in nitrogen-doped ZnO thin films Applied Physics Letters. 86: 122107. DOI: 10.1063/1.1886256  0.332
2005 Carrier P, Wei S. Theoretical study of the band-gap anomaly of InN Journal of Applied Physics. 97: 33707. DOI: 10.1063/1.1849425  0.408
2005 Wei S, Zhang SB. Defect properties of CuInSe2 and CuGaSe2 Journal of Physics and Chemistry of Solids. 66: 1994-1999. DOI: 10.1016/J.Jpcs.2005.10.003  0.415
2005 Dalpian GM, Wei S. Impurity-stabilized zinc-blende phase of wurtzite compounds Journal of Physics and Chemistry of Solids. 66: 2008-2010. DOI: 10.1016/J.Jpcs.2005.09.042  0.365
2004 Dalpian GM, Wei SH. Hole-mediated stabilization of cubic GaN. Physical Review Letters. 93: 216401. PMID 15601036 DOI: 10.1103/Physrevlett.93.216401  0.397
2004 Limpijumnong S, Zhang SB, Wei SH, Park CH. Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide. Physical Review Letters. 92: 155504. PMID 15169296 DOI: 10.1103/Physrevlett.92.155504  0.371
2004 Awadalla SA, Lynn KG, Wei SH, Szeles C. Effect of Zn on the cation vacancy-isoelectronic oxygen pair in Cd 1-xZnxTe crystals Physical Review B - Condensed Matter and Materials Physics. 70: 1-4. DOI: 10.1103/Physrevb.70.245213  0.331
2004 Yan Y, Dalpian GM, Al-Jassim MM, Wei S. Energetics and electronic structure of stacking faults in ZnO Physical Review B. 70: 193206. DOI: 10.1103/Physrevb.70.193206  0.329
2004 Segev D, Wei SH. Effects of alloying, ordering, and strain on the exchange parameters of II-VI dilute magnetic semiconductors Physical Review B - Condensed Matter and Materials Physics. 70: 1-5. DOI: 10.1103/Physrevb.70.184401  0.376
2004 Carrier P, Wei S. Calculated spin-orbit splitting of all diamondlike and zinc-blende semiconductors: Effects ofp1∕2local orbitals and chemical trends Physical Review B. 70. DOI: 10.1103/Physrevb.70.035212  0.319
2004 Janotti A, Zhang SB, Wei S, Walle CGVd. Effects of N on the electronic structures of H defects in III–V semiconductors Optical Materials. 25: 261-269. DOI: 10.1016/J.Optmat.2003.08.001  0.375
2004 Wei S. Overcoming the doping bottleneck in semiconductors Computational Materials Science. 30: 337-348. DOI: 10.1016/J.Commatsci.2004.02.024  0.387
2003 Segev D, Wei SH. Design of shallow donor levels in diamond by isovalent-donor coupling. Physical Review Letters. 91: 126406. PMID 14525383 DOI: 10.1103/Physrevlett.91.126406  0.351
2003 Luo X, Zhang SB, Wei SH. Understanding ultrahigh doping: the case of boron in silicon. Physical Review Letters. 90: 026103. PMID 12570559 DOI: 10.1103/Physrevlett.90.026103  0.322
2003 Batyrev IG, Norman AG, Zhang S, Wei S. Quadruple-period ordering in MBE GaAsSb alloys Mrs Proceedings. 794. DOI: 10.1557/Proc-794-T10.5  0.303
2003 Wei S, Nie X, Batyrev IG, Zhang S. Erratum: Breakdown of the band-gap-common-cation rule: The origin of the small bandgap of InN [Phys. Rev. B67, 165209 (2003)] Physical Review B. 68. DOI: 10.1103/Physrevb.68.199901  0.363
2003 Chang C, Wei S, Johnson JW, Zhang SB, Leyarovska N, Bunker G, Anderson TJ. Local structure ofCuIn3Se5:X-ray absorption fine structure study and first-principles calculations Physical Review B. 68. DOI: 10.1103/Physrevb.68.054108  0.309
2003 Wei S, Nie X, Batyrev IG, Zhang SB. Breakdown of the band-gap-common-cation rule:  The origin of the small band gap of InN Physical Review B. 67. DOI: 10.1103/Physrevb.67.165209  0.421
2003 Li J, Nam KB, Nakarmi ML, Lin JY, Jiang HX, Carrier P, Wei SH. Band structure and fundamental optical transitions in wurtzite AlN Applied Physics Letters. 83: 5163-5165. DOI: 10.1063/1.1633965  0.4
2003 Janotti A, Wei S, Zhang SB. Donor-donor binding in semiconductors: Engineering shallow donor levels for ZnTe Applied Physics Letters. 83: 3522-3524. DOI: 10.1063/1.1622791  0.354
2003 Janotti A, Wei SH, Bellaiche L. Electronic and magnetic properties of MnN versus MnAs Applied Physics Letters. 82: 766-768. DOI: 10.1063/1.1542672  0.412
2003 Janotti A, Wei S. Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source Journal of Physics and Chemistry of Solids. 64: 1881-1885. DOI: 10.1016/S0022-3697(03)00145-8  0.324
2002 Luo X, Zhang SB, Wei SH. Chemical design of direct-gap light-emitting silicon. Physical Review Letters. 89: 076802. PMID 12190546 DOI: 10.1103/Physrevlett.89.076802  0.369
2002 Janotti A, Zhang SB, Wei SH, Van de Walle CG. Effects of hydrogen on the electronic properties of dilute GaAsN alloys. Physical Review Letters. 89: 086403. PMID 12190488 DOI: 10.1103/Physrevlett.89.086403  0.343
2002 Nie X, Wei SH, Zhang SB. Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides. Physical Review Letters. 88: 066405. PMID 11863832 DOI: 10.1103/Physrevlett.88.066405  0.403
2002 Wei S, Zhang SB. Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe Physical Review B. 66. DOI: 10.1103/Physrevb.66.155211  0.399
2002 Janotti A, Wei S, Zhang SB. Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs Physical Review B. 65: 115203. DOI: 10.1103/Physrevb.65.115203  0.408
2002 Nie X, Wei S, Zhang SB. First-principles study of transparentp-type conductiveSrCu2O2and related compounds Physical Review B. 65. DOI: 10.1103/Physrevb.65.075111  0.37
2002 Janotti A, Wei S. Computational design of a material for high-efficiency spin-polarized electron source Applied Physics Letters. 81: 3957-3959. DOI: 10.1063/1.1521510  0.332
2002 Zhang SB, Wei S. Self-doping of cadmium stannate in the inverse spinel structure Applied Physics Letters. 80: 1376-1378. DOI: 10.1063/1.1452789  0.343
2002 Wei S, Zhang SB. First‐Principles Study of Doping Limits of CdTe Physica Status Solidi B-Basic Solid State Physics. 229: 305-310. DOI: 10.1002/1521-3951(200201)229:1<305::Aid-Pssb305>3.0.Co;2-3  0.415
2001 Zhang SB, McMahon WE, Olson JM, Wei S. Steps on As-terminated Ge(001) revisited: theory versus experiment. Physical Review Letters. 87: 166104. PMID 11690219 DOI: 10.1103/Physrevlett.87.166104  0.312
2001 Chang C-, Wei S, Ahrenkiel SP, Johnson JW, Stanbery BJ, Anderson TJ, Zhang SB, Al-Jassim MM, Bunker G, Payzant EA, Duran R. Structure Investigations of Several In-rich (Cu 2 Se) x (In 2 Se 3 ) 1−x Compositions: From Local Structure to Long Range Order Mrs Proceedings. 668. DOI: 10.1557/Proc-668-H4.3  0.363
2001 Janotti A, Wei S, Zhang SB, Kurtz S. Structural and electronic properties of ZnGeAs{sub 2} Physical Review B. 63: 195210. DOI: 10.1103/Physrevb.63.195210  0.414
2001 Zhang SB, Wei S. Nitrogen solubility and N-induced defect complexes in epitaxial GaAs : N Physica B-Condensed Matter. 308: 839-842. DOI: 10.1016/S0921-4526(01)00890-0  0.329
2000 Wei S, Zhang S, Zunger A. Band Structure and Stability of Ternary Semiconductor Polytypes Japanese Journal of Applied Physics. 39: 237. DOI: 10.7567/Jjaps.39S1.237  0.378
2000 Wei S, Zhang SB. Structure stability and carrier localization in CdX (X=S, Se, Te) semiconductors Physical Review B. 62: 6944-6947. DOI: 10.1103/Physrevb.62.6944  0.43
2000 Wei S, Zhang SB, Zunger A. First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys Journal of Applied Physics. 87: 1304-1311. DOI: 10.1063/1.372014  0.361
1999 Mattila T, Wei S, Zunger A. Electronic Structure of “Sequence Mutations” in OrderedGaInP2Alloys Physical Review Letters. 83: 2010-2013. DOI: 10.1103/Physrevlett.83.2010  0.307
1999 Wei S, Zunger A. Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends Physical Review B. 60: 5404-5411. DOI: 10.1103/Physrevb.60.5404  0.327
1999 Wei S, Zhang SB, Zunger A. Band structure and stability of zinc-blende-based semiconductor polytypes Physical Review B. 59: R2478-R2481. DOI: 10.1103/Physrevb.59.R2478  0.382
1999 Wei S, Zhang SB, Zunger A. Effects of Na on the electrical and structural properties of CuInSe2 Journal of Applied Physics. 85: 7214-7218. DOI: 10.1063/1.370534  0.364
1998 Wei S, Zunger A, Choi I, Yu PY. Trends in band-gap pressure coefficients in chalcopyrite semiconductors Physical Review B. 58: R1710-R1713. DOI: 10.1103/Physrevb.58.R1710  0.308
1998 Zhang SB, Wei S, Zunger A, Katayama-Yoshida H. Defect physics of the CuInSe 2 chalcopyrite semiconductor Physical Review B. 57: 9642-9656. DOI: 10.1103/Physrevb.57.9642  0.331
1998 Zhang SB, Wei S, Zunger A. A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds Journal of Applied Physics. 83: 3192-3196. DOI: 10.1063/1.367120  0.388
1998 Wei S, Zhang SB, Zunger A. Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties Applied Physics Letters. 72: 3199-3201. DOI: 10.1063/1.121548  0.42
1998 Wei S, Zunger A. Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals Applied Physics Letters. 72: 2011-2013. DOI: 10.1063/1.121249  0.404
1997 Zhang SB, Wei S, Zunger A. Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs Physical Review Letters. 78: 4059-4062. DOI: 10.1103/Physrevlett.78.4059  0.315
1997 Bellaiche L, Wei SH, Zunger A. Composition dependence of interband transition intensities in GaPN, GaAsN, and GaPAs alloys Physical Review B - Condensed Matter and Materials Physics. 56: 10233-10240. DOI: 10.1103/Physrevb.56.10233  0.421
1997 Wei S, Zunger A. Electronic and structural anomalies in lead chalcogenides Physical Review B. 55: 13605-13610. DOI: 10.1103/Physrevb.55.13605  0.446
1997 Wei S, Zunger A. Point-ion versus density functional calculations of electric field gradients in ordered GaInP2 The Journal of Chemical Physics. 107: 1931-1935. DOI: 10.1063/1.474544  0.314
1996 Wei S, Zunger A. Valence band splittings and band offsets of AlN, GaN, and InN Applied Physics Letters. 69: 2719-2721. DOI: 10.1063/1.117689  0.421
1996 Chen GD, Smith M, Lin JY, Jiang HX, Wei S, Khan MA, Sun CJ. Fundamental optical transitions in GaN Applied Physics Letters. 68: 2784-2786. DOI: 10.1063/1.116606  0.401
1995 Wei S, Franceschetti A, Zunger A. Dependence of Optical Properties of Semiconductor Alloys on Long Range Order, Strain and Pressure Mrs Proceedings. 417. DOI: 10.1557/Proc-417-3  0.368
1995 Franceschetti A, Wei S, Zunger A. Prediction of New Fingerprints of Ordering in GaInP2 Alloys Mrs Proceedings. 417. DOI: 10.1557/Proc-417-103  0.356
1995 Wei S, Zunger A. Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys Journal of Applied Physics. 78: 3846-3856. DOI: 10.1063/1.359901  0.378
1994 Wei S, Zhang SB, Zunger A. Structural instability in zinc-blende semiconductors Ferroelectrics. 155: 127-132. DOI: 10.1080/00150199408007495  0.417
1994 Wei S, Zunger A. Optical anisotropy and spin polarization in ordered GaInP Applied Physics Letters. 64: 1676-1678. DOI: 10.1063/1.111828  0.314
1994 Nelson AJ, Niles DW, Schwerdtfeger CR, Wei SH, Zunger A, Höchst H. Prediction and observation of II-VI/CuInSe2 heterojunction band offsets Journal of Electron Spectroscopy and Related Phenomena. 68: 185-193. DOI: 10.1016/0368-2048(94)02116-3  0.425
1993 Wei S, Zunger A. Band offsets at the CdS/CuInSe2 heterojunction Applied Physics Letters. 63: 2549-2551. DOI: 10.1063/1.110429  0.322
1993 Wei S, Laks DB, Zunger A. Dependence of the optical properties of semiconductor alloys on the degree of long-range order Applied Physics Letters. 62: 1937-1939. DOI: 10.1063/1.109496  0.349
1993 Nelson AJ, Schwerdtfeger CR, Wei S, Zunger A, Rioux D, Patel R, Höchst H. Theoretical and experimental studies of the ZnSe/CuInSe2 heterojunction band offset Applied Physics Letters. 62: 2557-2559. DOI: 10.1063/1.109295  0.402
1992 Wei SH, Ferreira LG, Zunger A. First-principles calculation of the order-disorder transition in chalcopyrite semiconductors Physical Review B. 45: 2533-2536. DOI: 10.1103/Physrevb.45.2533  0.362
1991 Wei S, Zunger A. Disorder effects on the density of states of the II-VI semiconductor alloys Hg0.5Cd0.5Te, Cd0.5Zn0.5Te, and Hg0.5Zn0.5Te. Physical Review B. 43: 1662-1677. PMID 9997417 DOI: 10.1103/Physrevb.43.1662  0.35
1991 Wei S, Zunger A. Proposal for III‐V ordered alloys with infrared band gaps Applied Physics Letters. 58: 2684-2686. DOI: 10.1063/1.104807  0.408
1989 Ferreira LG, Wei SH, Zunger A. First-principles calculation of alloy phase diagrams: The renormalized-interaction approach Physical Review B. 40: 3197-3231. DOI: 10.1103/Physrevb.40.3197  0.342
1988 Wei S, Zunger A. (111) oriented (GaAs)n(AlAs)nsuperlattices are direct band‐gap materials for alln’s Applied Physics Letters. 53: 2077-2079. DOI: 10.1063/1.100415  0.362
1988 Wei S, Zunger A. Electronic structure of II–VI compounds and their alloys — role of cation d bands Journal of Crystal Growth. 86: 1-7. DOI: 10.1016/0022-0248(90)90690-M  0.445
1987 Wei S. Calculation of the valence band offsets of common-anion semiconductor heterojunctions from core levels: The role of cation d orbitals Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures. 5: 1239. DOI: 10.1116/1.583720  0.395
1986 Wei S, Zunger A. Band Structure and Electronic Excitations in Cdl-xMnxTe Mrs Proceedings. 89. DOI: 10.1557/Proc-89-197  0.4
1986 Singh D, Wei SH, Krakauer H. Instability of the ideal tungsten (001) surface Physical Review Letters. 57: 3292-3295. DOI: 10.1103/Physrevlett.57.3292  0.525
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