We have been examined the structural, electronic and optical properties of the group of ternary chalcopyrite semicon-ducting compounds LiInX2(X = S, Se and Te). We have been used the DFT calculations by using Wien2k simulation code which is based on the FP-LAPW also we have been used the LDA, GGA, PBE-GGA, PBEsol-GGA approximations to optimize the crystal structure and from these calculations we have been found that the chosen compounds lies in BCC structure and having I-42d space group also from the examination of electronic properties it is concluded that the compounds are narrow and direct band gap semiconductors. Also these compounds are potential candidates for the application in photovoltaic cells.
| Published in | Abstract Book of the National Conference on Advances in Basic Science & Technology |
| Page(s) | 62-62 |
| Creative Commons |
This is an Open Access abstract, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2025. Published by Science Publishing Group |
Chalcopyrite Semiconductor, Energy Band Gap, Electrical Properties
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