First-principles calculations of CsMX3(M = Sn, Pb; X = Cl, Br, I)

Ye Yuan; Run Xu; Haitao Xu; Linjun Wang

doi:10.1117/12.2054188

16 December 2013 First-principles calculations of CsMX₃(M = Sn, Pb; X = Cl, Br, I)

Ye Yuan, Run Xu, Haitao Xu, Linjun Wang

Proceedings Volume 9068, Eighth International Conference on Thin Film Physics and Applications; 906817 (2013) https://doi.org/10.1117/12.2054188
Event: Eighth International Conference on Thin Film Physics and Applications (TFPA13), 2013, Shanghai, China

Abstract

CsMX₃(M = Sn, Pb; X = Cl, Br, I) are strong candidates for the fast high energy irradiation detectors, ionic conductors, and optoelectronic devices. There are many experimental and theoretical investigations devoted to the study of perovskites ABX₃ (A is a cation with different valence, B is a transition metal and X is oxides, halides or chlorides). But there is no systematic study of CsMX₃ using HSE approximation particularly. In this paper, the band structures, density of states and optical properties of CsMX₃(M = Sn, Pb; X = Cl, Br, I) have been studied by first-principles calculations using both the hybrid functional (HSE) approximation and the PBE-GGA approximation. The results of both approximations are compared with the experimental values. The results of HSE are closer to the experimental values. The changes of properties have been founded by comparing the band structures, density of states and optical properties of this series of thin film materials respectively. The trend of impact on these properties by replace elements has also been found. Our results provide a basis for the design of specific performance thin film materials.

Citation Download Citation

Ye Yuan, Run Xu, Haitao Xu, and Linjun Wang "First-principles calculations of CsMX₃(M = Sn, Pb; X = Cl, Br, I)", Proc. SPIE 9068, Eighth International Conference on Thin Film Physics and Applications, 906817 (16 December 2013); https://doi.org/10.1117/12.2054188

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