Exploring the functional properties of diamond-like quaternary compound Li$_2$ZnGeS$_4$ for potential energy applications: A theoretical approach
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arXiv
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915407861907456 |
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| author | Lalengmawia, Celestine Nunsanga, Michael T. Suman, Saurav Renthlei, Zosiamliana Sanga, Lalruat Laltlanmawii, Hani Zuala, Lalhriat Gurung, Shivraj Laref, Amel Rai, Dibya Prakash |
| author_facet | Lalengmawia, Celestine Nunsanga, Michael T. Suman, Saurav Renthlei, Zosiamliana Sanga, Lalruat Laltlanmawii, Hani Zuala, Lalhriat Gurung, Shivraj Laref, Amel Rai, Dibya Prakash |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_18136 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring the functional properties of diamond-like quaternary compound Li$_2$ZnGeS$_4$ for potential energy applications: A theoretical approach Lalengmawia, Celestine Nunsanga, Michael T. Suman, Saurav Renthlei, Zosiamliana Sanga, Lalruat Laltlanmawii, Hani Zuala, Lalhriat Gurung, Shivraj Laref, Amel Rai, Dibya Prakash Materials Science 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. |
| title | Exploring the functional properties of diamond-like quaternary compound Li$_2$ZnGeS$_4$ for potential energy applications: A theoretical approach |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.18136 |