Abstract

The crystal structure, electronic and optical properties of lead-free mixed halide inorganic perovskites, CsSnI_3–xBr_x (x = 0, 1, 2, 3), were studied within the framework of density functional theory. The effective electron-electron exchange correlation functional and, modified Becke–Johnson potential, were used for calculations of electronic and optical properties. The calculated optical parameters and the density of electronic states indicate that the CsSnI_3–xBr_x system has a property favorable for application in solar cells.

中文翻译：

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用于光电应用的 CsSnI3-xBrx 钙钛矿晶体结构、电子和光学性质的第一性原理分析

摘要

在密度泛函理论的框架内研究了无铅混合卤化物无机钙钛矿 CsSnI _{3– x} Br _x ( x = 0, 1, 2, 3)的晶体结构、电子和光学性质。有效电子-电子交换相关泛函和修正的贝克-约翰逊势被用于计算电子和光学性质。计算出的光学参数和电子态密度表明CsSnI _{3- x} Br _x系统具有有利于太阳能电池应用的特性。