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Configuration Dependent Electronic and Optical Properties of WZ-CuInS2

Received: 15 September 2016     Accepted: 13 October 2016     Published: 3 November 2016
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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.

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

Keywords

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

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    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

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    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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  • @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}
    }
    

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  • 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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Author Information
  • Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China

  • Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China

  • Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China

  • Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China

  • Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China

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