Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation XG Zhao, JH Yang, Y Fu, D Yang, Q Xu, L Yu, SH Wei, L Zhang
Journal of the American Chemical Society 139 (7), 2630-2638, 2017
845 2017 Rational design of halide double perovskites for optoelectronic applications XG Zhao, D Yang, JC Ren, Y Sun, Z Xiao, L Zhang
Joule 2 (9), 1662-1673, 2018
392 2018 Cu–In halide perovskite solar absorbers XG Zhao, D Yang, Y Sun, T Li, L Zhang, L Yu, A Zunger
Journal of the American Chemical Society 139 (19), 6718-6725, 2017
362 2017 Chlorine-incorporation-induced formation of the layered phase for antimony-based lead-free perovskite solar cells F Jiang, D Yang, Y Jiang, T Liu, X Zhao, Y Ming, B Luo, F Qin, J Fan, ...
Journal of the American Chemical Society 140 (3), 1019-1027, 2018
294 2018 Polymorphous nature of cubic halide perovskites XG Zhao, GM Dalpian, Z Wang, A Zunger
Physical Review B 101 (15), 155137, 2020
182 2020 Functionality-directed screening of Pb-free hybrid organic–inorganic perovskites with desired intrinsic photovoltaic functionalities D Yang, J Lv, X Zhao, Q Xu, Y Fu, Y Zhan, A Zunger, L Zhang
Chemistry of Materials 29 (2), 524-538, 2017
156 2017 Thermochromic lead‐free halide double perovskites W Ning, XG Zhao, J Klarbring, S Bai, F Ji, F Wang, SI Simak, Y Tao, ...
Advanced Functional Materials 29 (10), 1807375, 2019
150 2019 Doping the Alkali Atom: An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic Al12 N12 Nanocage M Niu, G Yu, G Yang, W Chen, X Zhao, X Huang
Inorganic chemistry 53 (1), 349-358, 2014
150 2014 Intrinsic defect properties in halide double perovskites for optoelectronic applications T Li, X Zhao, D Yang, MH Du, L Zhang
Physical Review Applied 10 (4), 041001, 2018
143 2018 Pseudohalide‐Induced Recrystallization Engineering for CH3 NH3 PbI3 Film and Its Application in Highly Efficient Inverted Planar Heterojunction Perovskite Solar … H Dong, Z Wu, J Xi, X Xu, L Zuo, T Lei, X Zhao, L Zhang, X Hou, AKY Jen
Advanced Functional Materials 28 (2), 1704836, 2018
136 2018 InSe: a two-dimensional material with strong interlayer coupling Y Sun, S Luo, XG Zhao, K Biswas, SL Li, L Zhang
Nanoscale 10 (17), 7991-7998, 2018
124 2018 Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials Z Ran, X Wang, Y Li, D Yang, XG Zhao, K Biswas, DJ Singh, L Zhang
npj Computational Materials 4 (1), 14, 2018
115 2018 Constructing (super) alkali–boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M 3 O–BC 59 (M= Li, Na and K … C Tu, G Yu, G Yang, X Zhao, W Chen, S Li, X Huang
Physical Chemistry Chemical Physics 16 (4), 1597-1606, 2014
75 2014 Formation and composition-dependent properties of alloys of cubic halide perovskites GM Dalpian, XG Zhao, L Kazmerski, A Zunger
Chemistry of Materials 31 (7), 2497-2506, 2019
62 2019 Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites XG Zhao, Z Wang, OI Malyi, A Zunger
Materials Today 49, 107-122, 2021
59 2021 Realization of predicted exotic materials: The burden of proof OI Malyi, GM Dalpian, XG Zhao, Z Wang, A Zunger
Materials Today 32, 35-45, 2020
47 2020 JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics XG Zhao, K Zhou, B Xing, R Zhao, S Luo, T Li, Y Sun, G Na, J Xie, X Yang, ...
Science Bulletin 66 (19), 1973-1985, 2021
45 2021 Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking Z Wang, XG Zhao, R Koch, SJL Billinge, A Zunger
Physical Review B 102 (23), 235121, 2020
42 2020 Mass enhancement in Z Wang, OI Malyi, X Zhao, A Zunger
Physical Review B 103 (16), 165110, 2021
40 2021 Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems G Yu, X Zhao, M Niu, X Huang, H Zhang, W Chen
Journal of Materials Chemistry C 1 (24), 3833-3841, 2013
38 2013 
Alex ZungerUniversity of Colorado ,Boulder,Colorado.Renewable and Sustainable Energy InstituteEmail verificata su colorado.edu