Nature of the band gap of halide perovskites ABX3 （A = CH3NH3, Cs; B = Sn, Pb; X = CI, Br, I）： First-principles calculations

The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to...

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Published in:中国物理B：英文版 2015 (11), p.358-362
Main Author: 袁野 徐闰 徐海涛 洪峰 徐飞 王林军
Format: Article
Language:English
Subjects:
卤化物
带隙
第一性原理计算
钙钛矿
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Summary:The electronic structures of cubic structure of ABX3（A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I） are analyzed by den- sity functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria- Ernzerhof hybrid functional. The valence band maximum （VBM） is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum （CBM）. The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.
ISSN:1674-1056
2058-3834