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arXiv · 2507.18136

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

Celestine Lalengmawia·Michael T. Nunsanga·Saurav Suman·Zosiamliana Renthlei·Lalruat Sanga·Hani Laltlanmawii·Lalhriat Zuala·Shivraj Gurung·Amel Laref·Dibya Prakash Rai
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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.

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Celestine Lalengmawia, Michael T. Nunsanga, Saurav Suman, Zosiamliana Renthlei, Lalruat Sanga, Hani Laltlanmawii, Lalhriat Zuala, Shivraj Gurung, Amel Laref, Dibya Prakash Rai. 2025-07-24. Exploring the functional properties of diamond-like quaternary compound Li$_2$ZnGeS$_4$ for potential energy applications: A theoretical approach. https://arxiv.org/abs/2507.18136

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