First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy
Science Discovery
Volume 7, Issue 4, August 2019, Pages: 188-193
Received: May 29, 2019; Published: Jul. 19, 2019
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Authors
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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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.
Keywords
First Principles, Two-dimensional Material, Germanium Arsenide, Direct Bandgap Semiconductors, Vacancy Defects, Half-mental
To cite this article
Yi Wei, Liang Fang, Xianyu Tong, Rulin Liu, First Principles Study on the Two-dimensional Germanium Arsenide Containing Vacancy, Science Discovery. Vol. 7, No. 4, 2019, pp. 188-193. doi: 10.11648/j.sd.20190704.11
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