Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry

Zhonghai Lin,Jiayi Lei,Pingjian Wang,Xiaoxiao Zhang,Ling Xu,Mingyu Chen,Yunxin Kang,Guangfen Wei

Journal of Alloys and Compounds（2022）

引用 12|浏览6

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摘要

•Structural and photoelectric properties of CsPb (I1-x Brx)3 are investigated.•The stability is improved and band gaps can be adjusted under Br doping.•Optical parameters show all CsPb(I1-x Brx)3 compounds have high absorption coefficients, which are expected to be useful for applications in the optoelectronics industry.

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关键词

Tetragonal CsPbI3,Br-doped,Structural properties,Electronic properties,Optical properties,Density functional theory

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