卤化物
钙钛矿(结构)
带隙
半导体
直接和间接带隙
密度泛函理论
化学
电子结构
载流子
价(化学)
二极管
材料科学
光电子学
无机化学
计算化学
结晶学
有机化学
作者
Han Chen,Minghao Li,Bin Wang,Sen Ming,Jing Su
标识
DOI:10.1016/j.jallcom.2020.158442
摘要
CsPbX3 (X = halide) perovskites have promising optoelectronic application in solar cells, light-emitting diodes, and photodetection. Here, we report the atomic structure, electronic and optical properties of CsPbX3 (X = I, Br, Cl, mixed-halide) using density functional theory calculations. The structure of CsPbX3 changes with the change of halide ratio. All the CsPbX3 compounds are direct bandgap semiconductors, and their valence band maximum is dominated by halide p orbitals, hybridizing with Pb 6s orbitals. With the gradually increasing of the lattice volume of the CsPbX3 primary cell, the corresponding band gap value decreases accordingly, and the absorption spectra are red-shifted. The carrier mobility performance is estimated by the effective mass calculation, showing feasible charge transport properties. By adjusting the halide ratio, CsPbX3 (X = I, Br, Cl, mixed-halide) possess the tunable band gap in the whole visible light range, which is of great significance for the development of new-type, high-efficient semiconductor materials and optoelectronic devices.
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