Computational Prediction to Two-Dimensional SnAs

doi:10.1088/0256-307X/35/10/107101

Chin. Phys. Lett.

2018, Vol. 35

Issue (10): 107101 DOI: 10.1088/0256-307X/35/10/107101

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Computational Prediction to Two-Dimensional SnAs

Dawei Zhou¹, Yangbing Zheng², Chunying Pu^1**, Zhuo Wang², Xin Tang³

¹College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061
²College of Mechanical and Electronic Engineering, Nanyang Normal University, Nanyang 473061
³College of Material Science and Engineering, Guilin University of Technology, Guilin 541004

Cite this article:

Dawei Zhou, Yangbing Zheng, Chunying Pu et al 2018 Chin. Phys. Lett. 35 107101

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Abstract By means of the particle-swarm optimization method and density functional theory calculations, the lowest-energy structure of SnAs is determined to be a bilayer stacking system and the atoms on top of each other are of the same types. Using the hybrid functional of Heyd–Scuseria–Ernzerhof, SnAs is calculated to be a semiconductor with an indirect band gap of 1.71 eV, which decreases to 1.42 eV with the increase of the bi-axial tensile stress up to 2%, corresponding to the ideal value of 1.40 eV for potential photovoltaic applications. Based on the deformation potential theory, the two-dimensional (2D) SnAs has high electron motilities along $x$ and $y$ directions ($1.63\times10^{3}$ cm$^{2}$V$^{-1}$s$^{-1}$). Our calculated results suggest that SnAs can be viewed as a new type of 2D materials for applications in optoelectronics and nanoelectronic devices.

Received: 07 June 2018 Published: 15 September 2018

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	68.90.+g	(Other topics in structure, and nonelectronic properties of surfaces and interfaces; thin films and low-dimensional structures)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund: Supported by the National Natural Science Foundation of China under Grant Nos 51501093, 41773057, U1304612 and U1404608, the Science Technology Innovation Talents in Universities of Henan Province under Grant No 16HASTIT047, and the Young Core Instructor Foundation of Henan Province under Grant No 2015GGJS-122.

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https://cpl.iphy.ac.cn/10.1088/0256-307X/35/10/107101 OR https://cpl.iphy.ac.cn/Y2018/V35/I10/107101

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	Dawei Zhou
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	Zhuo Wang
	Xin Tang

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