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

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arxiv 2412.05383 v1 pith:PWZILEUE submitted 2024-12-06 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords piezoelectricpropertiesapproximationelectronicgradientmaterialsperovskitesstudied
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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.

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  1. The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory

    cond-mat.mtrl-sci 2025-06 conditional novelty 3.0 of 10

    Calculations with the PBE0 functional predict bulk NbOI2 has the largest piezoelectric stress coefficient (6.32 C/m2) among NbOX2 (X=Cl, Br, I), exceeding a cited PZT value.

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