Chin. Phys. Lett.  2018, Vol. 35 Issue (10): 107101    DOI: 10.1088/0256-307X/35/10/107101
Computational Prediction to Two-Dimensional SnAs
Dawei Zhou1, Yangbing Zheng2, Chunying Pu1**, 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
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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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Dawei Zhou, Yangbing Zheng, Chunying Pu et al  2018 Chin. Phys. Lett. 35 107101
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Dawei Zhou
Yangbing Zheng
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Zhuo Wang
Xin Tang
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