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

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.

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

Received: 26 March 2015
Revised: 14 June 2015
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	81.07.Pr	(Organic-inorganic hybrid nanostructures)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11375112).

Corresponding Authors: Xu Run
E-mail: runxu@staff.shu.edu.cn

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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 2015 Chin. Phys. B 24 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

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