First-principles study on the electronic and optical properties of cubic ABX_3 halide perovskites

摘要

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_3NH_3SnBr_3 is a promising material for solar cells absorber with a perfect band gap and good optical absorption.