Computational Prediction to Two-Dimensional SnAs

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2018,（10）
• 页码范围: 68-71
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/35/10/107101

摘要

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.