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.
A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA
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abstract
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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The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory
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.