Effect of different doping concentrations of X (X = O, Se, Te) on the electronic and optical properties of single layer WS2

Abstract

In this paper, we study the effects of different doping concentrations of O, Se, and Te atoms on the electronic structure and optical properties of single layer WS2 based on the density generalization theory of the first principles. The most stable structure. The system doped with Te atoms shows a shift from direct to indirect band gap, and the band gap of the system doped with Se atoms increases slightly. When investigating the optical properties, we also found that the absorption of light in each doped system mostly occurs in the ultraviolet region, and the absorption of light in the system doped with O atoms decreases, while the absorption of light in the system doped with Se and Te atoms changes with different frequencies. The reflectivity is higher than the intrinsic state.