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Published on: April 14, 2020
Exploring the functional properties of the diamond-like quaternary compound Li2ZnGeS4 for potential energy
Lalengmawia Celestine1,2, Michael T Nunsanga3, Saurav Suman3
1Department of Physics, Mizoram University, Aizawl-796004, India,. dibyaprakashrai@gmail.com.
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.
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