First-Principles Study of Strain on BN-Doped Arsenene

Abstract

The effects of B, N, and BN doped arsenenes and different strains on the optoelectronic properties of BN doped arsenene were investigated using a first-principles approach. The B, N, and BN doping caused the bandgap of arsenene to shift from indirect-direct and a strong charge-transfer occurred between arsenene and B, N and BN, and the transfer between N atoms and arsenene was more drastic. The structural stability and bandgap decrease gradually with the increase of tensile and compressive deformation, but the compressive deformation is easier to achieve stable modulation of the bandgap compared with tensile deformation. As atoms and B atoms make the main contribution to the BN-doped arsenene system, and N atoms contribute to some energy regions, the overall contribution is small. The absorption and reflection peaks are red-shifted with the increase of tensile and compressive deformation.