In this work we have been study the fundamental physical properties of ternary chalcopyrite semiconductors named as CuInX2(X = S, Se and Te) i.e. structural, electronic and optical properties. 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 having space group number 122. Moreover the electronic property reveals that these materials having narrow and direct band gap semiconductors. Also from optical properties it is concluded that these materials will be the novel compounds for absorbing layer in the solar cells.
| Published in | Abstract Book of the National Conference on Advances in Basic Science & Technology |
| Page(s) | 64-64 |
| 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, DFT Study, Optical Properties
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