Computational Prediction to Two-Dimensional SnAs

Dawei Zhou; Yangbing Zheng; Chunying Pu; Zhuo Wang; Xin Tang

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Computational Prediction to Two-Dimensional SnAs

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By means of the particle-swarm optimization method and density functional theory calculations,the lowestenergy 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 1.42eV with the increase of the bi-axial tensile stress up to 2％,corresponding to the ideal value of 1.40eV 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 × 103 cm2 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.

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《中国物理快报：英文版》 |2018年第10期|68-71|共4页
作者
Dawei Zhou; Yangbing Zheng; Chunying Pu; Zhuo Wang; Xin Tang;
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作者单位

College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061;

College of Mechanical and Electronic Engineering, Nanyang Normal University, Nanyang 473061;

College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061;

College of Mechanical and Electronic Engineering, Nanyang Normal University, Nanyang 473061;

College of Material Science and Engineering, Guilin University of Technology, Guilin 541004;

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Computational Prediction to Two-Dimensional SnAs

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