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...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 1.42 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（2 D） SnAs has high electron motilities along x and y directions（1.63 × 103 cm2 V-1s-1）. Our calculated results suggest that SnAs can be viewed as a new type of 2 D materials for applications in optoelectronics and nanoelectronic devices.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 51501093,41773057,U1304612 and U1404608the Science Technology Innovation Talents in Universities of Henan Province under Grant No 16HASTIT047the Young Core Instructor Foundation of Henan Province under Grant No 2015GGJS-122
文摘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 1.42 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（2 D） SnAs has high electron motilities along x and y directions（1.63 × 103 cm2 V-1s-1）. Our calculated results suggest that SnAs can be viewed as a new type of 2 D materials for applications in optoelectronics and nanoelectronic devices.
