We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient.
| Published in | American Journal of Optics and Photonics (Volume 4, Issue 4) |
| DOI | 10.11648/j.ajop.20160404.12 |
| Page(s) | 32-39 |
| Creative Commons |
This is an Open Access article, 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), 2016. Published by Science Publishing Group |
First Principles Calculation, Atomistic Configuration, Electronic Properties, Optical Properties, WZ-CuInS2
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APA Style
Bo Gao, Fu-Ling Tang, Hong-Tao Xue, Fu-Zhen Zhang, Yu-Wen Cheng. (2016). Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. American Journal of Optics and Photonics, 4(4), 32-39. https://doi.org/10.11648/j.ajop.20160404.12
ACS Style
Bo Gao; Fu-Ling Tang; Hong-Tao Xue; Fu-Zhen Zhang; Yu-Wen Cheng. Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. Am. J. Opt. Photonics 2016, 4(4), 32-39. doi: 10.11648/j.ajop.20160404.12
AMA Style
Bo Gao, Fu-Ling Tang, Hong-Tao Xue, Fu-Zhen Zhang, Yu-Wen Cheng. Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. Am J Opt Photonics. 2016;4(4):32-39. doi: 10.11648/j.ajop.20160404.12
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Download@article{10.11648/j.ajop.20160404.12,
author = {Bo Gao and Fu-Ling Tang and Hong-Tao Xue and Fu-Zhen Zhang and Yu-Wen Cheng},
title = {Configuration Dependent Electronic and Optical Properties of WZ-CuInS2},
journal = {American Journal of Optics and Photonics},
volume = {4},
number = {4},
pages = {32-39},
doi = {10.11648/j.ajop.20160404.12},
url = {https://doi.org/10.11648/j.ajop.20160404.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajop.20160404.12},
abstract = {We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient.},
year = {2016}
}
TY - JOUR T1 - Configuration Dependent Electronic and Optical Properties of WZ-CuInS2 AU - Bo Gao AU - Fu-Ling Tang AU - Hong-Tao Xue AU - Fu-Zhen Zhang AU - Yu-Wen Cheng Y1 - 2016/11/03 PY - 2016 N1 - https://doi.org/10.11648/j.ajop.20160404.12 DO - 10.11648/j.ajop.20160404.12 T2 - American Journal of Optics and Photonics JF - American Journal of Optics and Photonics JO - American Journal of Optics and Photonics SP - 32 EP - 39 PB - Science Publishing Group SN - 2330-8494 UR - https://doi.org/10.11648/j.ajop.20160404.12 AB - We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient. VL - 4 IS - 4 ER -
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