2025/07/24 by Lalengmawia, Celestine, Nunsanga, Michael T., Suman, Saurav +7
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2507.18136
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 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 Li2ZnGeS4 is the most probable candidate for optoelectronics and piezoelectric applications.