Exploring the functional properties of diamond-like quaternary compound- Li2ZnGeS4 for potential energy applications: A theoretical approach

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-Li2 ZnGeS4 has been considered for this work. Herein, we have employed two well-known functionals GGA and mGGA within a framework 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 formation energy, Born stability criteria and Molecular-dynamic (MD) simulations. Based on our findings, we claim that Li2 ZnGeS4 is a probable candidate for optoelectronics and piezoelectric applications.