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

doi:10.1088/1674-1056/24/11/116302

中国物理B ›› 2015, Vol. 24 ›› Issue (11): 116302-116302.doi: 10.1088/1674-1056/24/11/116302

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

袁野^a, 徐闰^a, 徐海涛^a, 洪峰^b, 徐飞^b, 王林军^a

a School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;
b Department of Physics, Shanghai University, Shanghai 200444, China

收稿日期:2015-03-26 修回日期:2015-06-14 出版日期:2015-11-05 发布日期:2015-11-05
通讯作者: Xu Run E-mail:runxu@staff.shu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11375112).

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

Yuan Ye (袁野)^a, Xu Run (徐闰)^a, Xu Hai-Tao (徐海涛)^a, Hong Feng (洪峰)^b, Xu Fei (徐飞)^b, Wang Lin-Jun (王林军)^a

a School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;
b Department of Physics, Shanghai University, Shanghai 200444, China

Received:2015-03-26 Revised:2015-06-14 Online:2015-11-05 Published:2015-11-05
Contact: Xu Run E-mail:runxu@staff.shu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11375112).

摘要/Abstract

摘要： The electronic structures of cubic structure of ABX₃ (A= CH₃NH₃,Cs; B= Sn, Pb; X= Cl, Br, I) are analyzed by density 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.

关键词: first-principles theory, electron density of states, band structure of crystalline solids, organic-inorganic hybrid nanostructures

Abstract: The electronic structures of cubic structure of ABX₃ (A= CH₃NH₃,Cs; B= Sn, Pb; X= Cl, Br, I) are analyzed by density 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.

Key words: first-principles theory, electron density of states, band structure of crystalline solids, organic-inorganic hybrid nanostructures

中图分类号: (First-principles theory)

63.20.dk

71.20.-b (Electron density of states and band structure of crystalline solids) 81.07.Pr (Organic-inorganic hybrid nanostructures)

袁野, 徐闰, 徐海涛, 洪峰, 徐飞, 王林军. Nature of the band gap of halide perovskites ABX₃ (A= CH₃NH₃, Cs; B= Sn, Pb; X= Cl, Br, I): First-principles calculations[J]. 中国物理B, 2015, 24(11): 116302-116302.

Yuan Ye (袁野), Xu Run (徐闰), Xu Hai-Tao (徐海涛), Hong Feng (洪峰), Xu Fei (徐飞), Wang Lin-Jun (王林军). Nature of the band gap of halide perovskites ABX₃ (A= CH₃NH₃, Cs; B= Sn, Pb; X= Cl, Br, I): First-principles calculations[J]. Chin. Phys. B, 2015, 24(11): 116302-116302.

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

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

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