A first-principle study of the stability and electronic properties of halide inorganic double perovskite Cs2PbX6 (X = Cl,I) for solar cell application

被引：14

作者：

Al-Lehyani, Ibrahim H. ^{[1
]}

机构：

[1] King Abdulaziz Univ, Fac Sci, Dept Phys, POB 80203, Jeddah 21589, Saudi Arabia

来源：

ARABIAN JOURNAL OF CHEMISTRY | 2021年 / 14卷 / 02期

关键词：

Cs2PbCl6; Simulation and modeling; Solar energy materials; Perovskite; QUANTUM ESPRESSO; CRYSTAL; BAND;

D O I：

10.1016/j.arabjc.2020.102920

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The problem of lead toxicity in perovskites materials that are currently performing with the most efficiency can be partially solved by choosing double perovskites compounds Cs2PbX6 (X = Cl,I), which have considerably reduced lead contents. These materials are slightly more stable, and substituting Cl and I with Br in small percentages further improves their mechanical stability and electronic properties. In this study, the properties of these promising materials were investigated in their pure and mixed forms. (C) 2020 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.

引用

页数：8

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