The first-principles study on Mo-doped monolayer ReS2.

Based on the first-principles calculations, the electronic structure and optical properties of the Mo-doped monolayer rhenium disulfide (ReS2) model are calculated, and the system stability, bond length, charge difference density, band structure, photoabsorption coefficient, system stability, and reflectivity are analyzed. The calculation results show that doping changes the structural stability of the system, which gradually decreases with an increasing concentration of doping. The calculation of band structure and density of states indicated that the band gap value of the system decreases continuously to 0 with increasing doping concentration, while the average charge population of atoms at doping sites keeps increasing with the better electron-losing ability of atoms. Compared with the intrinsic monolayer ReS2, the peak of systemic reflectivity at different doping concentrations has corresponding degrees of redshift in a certain wavelength range, as demonstrated by the optical properties.