First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

By Li Lang, Jihui Yang, Hengrui Liu, Hongjun Xiang, X. Gong. 2013

273 citations recorded by the source corpus.

Abstract The electronic properties of ABX 3 type compounds in the cubic phase are systematically studied using the first-principles calculations. The chemical trend of their properties as A or B or X varies is fully investigated. The optical properties of the ABX 3 compounds are also investigated. Our calculations show that taking into account the spin–orbit coupling effect is crucial for predicting the accurate band gap of these halide perovskites. We predict that CH 3 NH 3 SnBr 3 is a promising material for solar cells absorber with a perfect band gap and good optical absorption.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/111167c2577805dce4f3ca7b9b3ec4684eb2e4b7

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Citations in the corpus

Structural, electronic and optical properties of CsPbX3 (X=Cl, Br, I) for energy storage and hybrid solar cell applications (2017, background): “Therefore due such a larger effect on electronic properties SOC effect could not be ignored for the calculations of optoelectronics properties of these compounds [56,57].”