A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866913600564625408 |
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| author | Lalengmawia, Celestine Renthlei, Zosiamliana Gurung, Shivraj Zuala, Lalhriat Pachuau, Lalrinthara Singh, Ningthoujam Surajkumar Vanchhawng, Lalmuanpuia Gopi, Karthik Yvaz, A. Rai, D. P. |
| author_facet | Lalengmawia, Celestine Renthlei, Zosiamliana Gurung, Shivraj Zuala, Lalhriat Pachuau, Lalrinthara Singh, Ningthoujam Surajkumar Vanchhawng, Lalmuanpuia Gopi, Karthik Yvaz, A. Rai, D. P. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_05383 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA Lalengmawia, Celestine Renthlei, Zosiamliana Gurung, Shivraj Zuala, Lalhriat Pachuau, Lalrinthara Singh, Ningthoujam Surajkumar Vanchhawng, Lalmuanpuia Gopi, Karthik Yvaz, A. Rai, D. P. Materials Science 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. |
| title | A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.05383 |