Exploring the functional properties of the 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 Li₂ZnGeS₄ 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 were confirmed using the formation energy, Born stability criteria and molecular-dynamic (MD) simulations. Based on our findings, we claim that Li₂ZnGeS₄ is a probable candidate for various energy harvest applications.