A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods†

Abstract

Wide-bandgap semiconductors (WBGSs) are predicted to be potential materials for energy generation and storage. In this work, we have used density functional theory (DFT) that incorporates the generalized gradient approximation (GGA), the meta-generalized gradient approximation (mGGA), and hybrid-HSE06 methods to explore various properties of the LiSnCl₃ and LiSnBr₃ perovskites. For electronic and optical properties, we employed all the mentioned functionals. However, other properties, such as their mechanical and piezoelectric properties, were computed using only GGA and mGGA methods. Herein, we report that these rarely studied materials are eco-friendly and look promising for optoelectronics and piezoelectric applications.