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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
5162017
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
2352017
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
1902018
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
1872018
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
1202017
Doping the Alkali Atom: An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic Al12N12 Nanocage
M Niu, G Yu, G Yang, W Chen, X Zhao, X Huang
Inorganic chemistry 53 (1), 349-358, 2014
1152014
Pseudohalide‐Induced Recrystallization Engineering for CH3NH3PbI3 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
1062018
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
852018
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
752018
Polymorphous nature of cubic halide perovskites
XG Zhao, GM Dalpian, Z Wang, A Zunger
Physical Review B 101 (15), 155137, 2020
652020
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
652014
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
622019
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), 1-7, 2018
622018
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
382013
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
352019
Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems
L Chen, G Yu, W Chen, C Tu, X Zhao, X Huang
Physical Chemistry Chemical Physics 16 (22), 10933-10942, 2014
272014
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
232020
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
222020
Design of mixed‐cation tri‐layered Pb‐free halide perovskites for optoelectronic applications
Z Liu, X Zhao, A Zunger, L Zhang
Advanced Electronic Materials 5 (6), 1900234, 2019
222019
(Super) alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@ P4 and M@ C3H6 (M= Li, Na, K and Li3O)
X Zhao, G Yu, X Huang, W Chen, M Niu
Journal of molecular modeling 19 (12), 5601-5610, 2013
192013
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