Lalengmawia Celestine, Michael T Nunsanga, Saurav Suman, Renthlei Zosiamliana, Lalruat Sanga, Hani Laltlanmawii, Lalhriat Zuala, Shivraj Gurung, A Laref, D P Rai
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Exploring the functional properties of the diamond-like quaternary compound Li2ZnGeS4 for potential energy applications: a theoretical approach.
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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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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