A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and meta-generalized gradient approximation (mGGA) methods to explore the...

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Bibliographic Details
Published in:arXiv.org 2024-12
Main Authors: Lalengmawia, Celestine, Renthlei, Zosiamliana, Gurung, Shivraj, Zuala, Lalhriat, Pachuau, Lalrinthara, Singh, Ningthoujam Surajkumar, Vanchhawng, Lalmuanpuia, Gopi, Karthik, Yvaz, A, Rai, D P
Format: Article
Language:English
Subjects:
Approximation
Charge transfer
Density functional theory
Optical properties
Optoelectronics
Perovskites
Piezoelectricity
Semiconductors
Structural stability
Wide bandgap semiconductors
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Summary:Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and meta-generalized gradient approximation (mGGA) methods to explore the various properties of the LiSnCl3 and LiSnBr3 perovskites. The structural stabilities, charge transfer, electronic, optical, mechanical, and piezoelectric properties are studied. Herein, we report that these rarely studied materials are eco-friendly and look promising for optoelectronics and piezoelectric applications.
ISSN:2331-8422