A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA

TL;DR

This study uses advanced DFT methods to investigate the electronic, optical, mechanical, and piezoelectric properties of LiSnCl3 and LiSnBr3 perovskites, revealing their potential for eco-friendly optoelectronic and piezoelectric applications.

Contribution

First comprehensive DFT analysis of LiSnCl3 and LiSnBr3 perovskites' properties, highlighting their stability and application potential.

Findings

Materials are eco-friendly and stable.

Promising for optoelectronic applications.

Suitable for piezoelectric devices.

Abstract

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and meta-generalized gradient approximation (mGGA) methods to explore the various properties of the LiSnCl3 and LiSnBr3 perovskites. The structural stabilities, charge transfer, electronic, optical, mechanical, and piezoelectric properties are studied. Herein, we report that these rarely studied materials are eco-friendly and look promising for optoelectronics and piezoelectric applications.