The First-Principle Study on Tuning Optical Properties of MAZ by Cr Replacement of Mo Atoms in MoSiN.

Recently, with the successful preparation of MoSiN an emerging family of two-dimensional (2D) layered materials has been predicted with a general formula of MAZ (M: an early transition metal, A: Si or Ge and Z: N, P, or As). In terms of this new type of 2D material, how to effectively tune its light absorption properties is unclear. We systematically discuss the effects of replacing Mo with Cr atoms on the lattice structure, energy bands, and light absorption properties of 2D monolayer MoSiN using density functional theory (DFT) and the Vienna Ab initio Simulation Package (VASP). Additionally, the results show that the single replacement of the atom Cr has no significant effect on the lattice structure of the outermost and sub-outer layers but plays a major role in the accumulation of electrons. In addition, the 2D MoSiN, MoCrSiN, and CrSiN all have effective electron-hole separation properties. In the visible region, as the excited state increases, the required excitation energy is higher and the corresponding wavelength of light is shorter. It was found that the ultraviolet (UV)-visible spectra are red-shifted when Cr atoms replace Mo atoms in MoSiN; when Cr atoms and Mo atoms coexist, the coupling between Cr atoms and Mo atoms achieves modulation of the ultraviolet (UV)-visible spectra. Finally, we reveal that doping M-site atoms can effectively tune the light absorption properties of MAZ materials. These results provide a strategy for the design of new 2D materials with high absorption properties.