The Excited State Calculation of Two-Dimensional MoSi2N4 layered Material Doped with P Respectively for Visible Light Absorption by Gaussian

Abstract

The two-dimensional MoSi2N4 monolayer as a representative material in the MA2Z4 system has excellent light absorption properties. This article uses first-principles calculations to explore the effect of Z-site atoms on material properties. The study found that the lattice structure of MoSi2N4 monolayer did not change significantly after doping with P atoms at the Z site. After doping with 25% of P atoms, the light absorption performance is slightly reduced, and the absorption peak moves in the direction of ultraviolet light. When we replaced all the N atoms in the material with P atoms, the number of excited states of the material in the visible light region is greatly increased. Moreover, compared with the MoSi2N4 single layer, the light absorption performance of the MoSi2P4 single layer is greatly enhanced, and the peak light absorption intensity is 2.74 times higher than that before doping.