Strain-Modulated Electronic and Thermal Transport of Monolayer Black Arsenic Phosphorus

Abstract

In this paper, the first-principles density functional theory and non-equilibrium Green’s function method were used to investigate the effect of strain on the electronic and thermal transport of monolayer black arsenic phosphorus (B-AsP). Through this research, we found that the band gap of the monolayer B-AsP decreased under compressive strain, the electronic transport was revealed by I-V curves, and there was current at a very small voltage. The compressive strain can enhance the electronic transport, but it does not have a favorable effect on the thermal transport. When increasing the temperature at the same time for the tensile strain, the thermal transport has been improved, reflected by the ZT coefficient, which is increased by 7.76% compared with the original system. At the same time, we also used temperature to regulate the ZT coefficient. At a high temperature of 400 K, the ZT coefficient is larger than the one at room temperature by 26.11%.