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First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy

Received: 29 May 2019    Accepted:     Published: 19 July 2019
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Abstract

Two-dimensional layered materials exhibit exotic optical, electrical and thermoelectric properties, which have drawn worldwide attention in the past decade. As a novel kind of two-dimensional semiconductor, monolayer Germanium Arsenide (GeAs) can be exfoliated from bulk solid and it owns excellent dynamical and thermal stability and tunable bandgap. Based on the first principles calculations, we investigate the geometric structure, electrical and magnetic properties of the pristine, Germanium vacancy (VGe) defected and Arsenide vacancy (VAs) defected monolayer GeAs. In agreement with the experimental results, the pristine monolayer GeAs is a direct bandgap semiconductor with a forbidden band width of 1.48eV. By applying a full spin-polarized description to the system, we find that pristine monolayer GeAs is non-magnetic. Introduction of an atomic vacancy defect in the unit cell of monolayer GeAs can lead to six unequal structures. The most stable structure of monolayer GeAs with VGe is also a direct bandgap semiconductor with a forbidden band width of 0.17eV and is non-magnetic. The most stable structure of monolayer GeAs with VAs can generate a magnetic moment of 0.4μB, and it has desired half-metallic behavior. These intriguing results indicate that both pristine and intrinsic vacancy defected monolayer GeAs are promising candidates for two-dimensional optoelectronics and spintronic devices with high performance.

DOI 10.11648/j.sd.20190704.11
Published in Science Discovery (Volume 7, Issue 4, August 2019)
Page(s) 188-193
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), 2024. Published by Science Publishing Group

Keywords

First Principles, Two-dimensional Material, Germanium Arsenide, Direct Bandgap Semiconductors, Vacancy Defects, Half-mental

References
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Author Information
  • Institute for Quantum Information & State Key Laboratory of High Performance Computing, National University of Defense Technology, Changsha, China

  • Institute for Quantum Information & State Key Laboratory of High Performance Computing, National University of Defense Technology, Changsha, China

  • Institute for Quantum Information & State Key Laboratory of High Performance Computing, National University of Defense Technology, Changsha, China

  • College of Computer, National University of Defense Technology, Changsha, China

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  • APA Style

    Yi Wei, Liang Fang, Xianyu Tong, Rulin Liu. (2019). First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy. Science Discovery, 7(4), 188-193. https://doi.org/10.11648/j.sd.20190704.11

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    ACS Style

    Yi Wei; Liang Fang; Xianyu Tong; Rulin Liu. First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy. Sci. Discov. 2019, 7(4), 188-193. doi: 10.11648/j.sd.20190704.11

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    AMA Style

    Yi Wei, Liang Fang, Xianyu Tong, Rulin Liu. First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy. Sci Discov. 2019;7(4):188-193. doi: 10.11648/j.sd.20190704.11

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  • @article{10.11648/j.sd.20190704.11,
      author = {Yi Wei and Liang Fang and Xianyu Tong and Rulin Liu},
      title = {First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy},
      journal = {Science Discovery},
      volume = {7},
      number = {4},
      pages = {188-193},
      doi = {10.11648/j.sd.20190704.11},
      url = {https://doi.org/10.11648/j.sd.20190704.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.sd.20190704.11},
      abstract = {Two-dimensional layered materials exhibit exotic optical, electrical and thermoelectric properties, which have drawn worldwide attention in the past decade. As a novel kind of two-dimensional semiconductor, monolayer Germanium Arsenide (GeAs) can be exfoliated from bulk solid and it owns excellent dynamical and thermal stability and tunable bandgap. Based on the first principles calculations, we investigate the geometric structure, electrical and magnetic properties of the pristine, Germanium vacancy (VGe) defected and Arsenide vacancy (VAs) defected monolayer GeAs. In agreement with the experimental results, the pristine monolayer GeAs is a direct bandgap semiconductor with a forbidden band width of 1.48eV. By applying a full spin-polarized description to the system, we find that pristine monolayer GeAs is non-magnetic. Introduction of an atomic vacancy defect in the unit cell of monolayer GeAs can lead to six unequal structures. The most stable structure of monolayer GeAs with VGe is also a direct bandgap semiconductor with a forbidden band width of 0.17eV and is non-magnetic. The most stable structure of monolayer GeAs with VAs can generate a magnetic moment of 0.4μB, and it has desired half-metallic behavior. These intriguing results indicate that both pristine and intrinsic vacancy defected monolayer GeAs are promising candidates for two-dimensional optoelectronics and spintronic devices with high performance.},
     year = {2019}
    }
    

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  • TY  - JOUR
    T1  - First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy
    AU  - Yi Wei
    AU  - Liang Fang
    AU  - Xianyu Tong
    AU  - Rulin Liu
    Y1  - 2019/07/19
    PY  - 2019
    N1  - https://doi.org/10.11648/j.sd.20190704.11
    DO  - 10.11648/j.sd.20190704.11
    T2  - Science Discovery
    JF  - Science Discovery
    JO  - Science Discovery
    SP  - 188
    EP  - 193
    PB  - Science Publishing Group
    SN  - 2331-0650
    UR  - https://doi.org/10.11648/j.sd.20190704.11
    AB  - Two-dimensional layered materials exhibit exotic optical, electrical and thermoelectric properties, which have drawn worldwide attention in the past decade. As a novel kind of two-dimensional semiconductor, monolayer Germanium Arsenide (GeAs) can be exfoliated from bulk solid and it owns excellent dynamical and thermal stability and tunable bandgap. Based on the first principles calculations, we investigate the geometric structure, electrical and magnetic properties of the pristine, Germanium vacancy (VGe) defected and Arsenide vacancy (VAs) defected monolayer GeAs. In agreement with the experimental results, the pristine monolayer GeAs is a direct bandgap semiconductor with a forbidden band width of 1.48eV. By applying a full spin-polarized description to the system, we find that pristine monolayer GeAs is non-magnetic. Introduction of an atomic vacancy defect in the unit cell of monolayer GeAs can lead to six unequal structures. The most stable structure of monolayer GeAs with VGe is also a direct bandgap semiconductor with a forbidden band width of 0.17eV and is non-magnetic. The most stable structure of monolayer GeAs with VAs can generate a magnetic moment of 0.4μB, and it has desired half-metallic behavior. These intriguing results indicate that both pristine and intrinsic vacancy defected monolayer GeAs are promising candidates for two-dimensional optoelectronics and spintronic devices with high performance.
    VL  - 7
    IS  - 4
    ER  - 

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