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

Yi Wei; Liang Fang; Xianyu Tong; Rulin Liu

doi:doi:10.11648/j.sd.20190704.11

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

Yi Wei, Liang Fang, Xianyu Tong, Rulin Liu

Published in Science Discovery (Volume 7, Issue 4)

Received: 29 May 2019 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 (V_Ge) defected and Arsenide vacancy (V_As) 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 V_Ge 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 V_As can generate a magnetic moment of 0.4μ_B, 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.

Published in	Science Discovery (Volume 7, Issue 4)
DOI	10.11648/j.sd.20190704.11
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), 2019. 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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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://article.sciencepublishinggroup.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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Author Information

Yi Wei

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

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

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

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

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Plain Text BibTeX RIS

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download