Exploring the functional properties of diamond-like quaternary compound Li$_2$ZnGeS$_4$ for potential energy applications: A theoretical approach

TL;DR

This study uses density functional theory to investigate the electronic, optical, mechanical, and piezo-electromechanical properties of Li$_2$ZnGeS$_4$, a promising wide-bandgap semiconductor for energy-related applications.

Contribution

It provides a comprehensive theoretical analysis of Li$_2$ZnGeS$_4$, highlighting its structural stability and potential for optoelectronic and piezoelectric applications, which was scarcely explored before.

Findings

Li$_2$ZnGeS$_4$ is structurally stable according to Born criteria and MD simulations.

The material shows promising electronic and optical properties for energy applications.

It is a potential candidate for optoelectronics and piezoelectric devices.

Abstract

It is anticipated that wide-bandgap semiconductors (WBGSs) would be useful materials for energy production and storage. A well-synthesized, yet, scarcely explored diamond-like quaternary semiconductor-Li$_2$ZnGeS$_4$ has been considered for this work. Herein, we have employed two well-known functionals GGA and mGGA within a frame-work of density functional theory (DFT). We have explored the electronic, optical, mechanical, and piezo-electromechanical properties. Our results are in qualitative agreement with some of the previously reported data. The structural stabilities have been confirmed using the Born stability criteria and Molecular-dynamic (MD) simulations. Based on our findings, we claim that Li$_2$ZnGeS$_4$ is the most probable candidate for optoelectronics and piezoelectric applications.