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The electronic structure and optical properties of CsAX2X' (A=Ge, Sn, Pb; X, X'=Cl, Br, I Halide perovskites

GUANGTAO WANG1,* , JUNHONG WEI1,2, DONGYANG WANG1, YUFENG PENG1

Affiliation

  1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, China
  2. School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology, Xinxiang, Henan 453003, China

Abstract

The crystal structures, electronic structures and optical properties of mixed halides perovskites CsAX 2 X' (A=G e, Sn, Pb; X, X'=Cl, Br, I) compounds are studied by the first principle calculations. Band structure calculations, with mBJ+ SOC (modified Beak Johnson approximation plus spin orbit coupling) method, indicate that these compounds are semiconductors with th e direct band gap ranging from 0.32eV to 1.97eV. By mixing the halogen elements (Cl, Br, I) and changing the pnictide elements (Ge, Sn, Pb), we find the way to tune the band gap of the solar energy absorption materials. We propose several candidates for en vironmentally friendly solar energy absorbing materials with the absorption power as high as 1052 W/m2 ..

Keywords

Optical properties, Solar energy absorbing materials, Band gap tunable.

Citation

GUANGTAO WANG, JUNHONG WEI, DONGYANG WANG, YUFENG PENG, The electronic structure and optical properties of CsAX2X' (A=Ge, Sn, Pb; X, X'=Cl, Br, I Halide perovskites, Optoelectronics and Advanced Materials - Rapid Communications, 11, 7-8, July-August 2017, pp.492-496 (2017).

Submitted at: May 8, 2016

Accepted at: Aug. 9, 2017