Photoelectric properties of monolayer 1T-CrS2 modified by doping non-metal atoms under strains

Abstract

Based on the first principle, the change of photoelectric properties of non-metal-doped CrS2 under biaxial tension was studied. The formation energy indicates that the doping system is stable. Studies have shown that the partial doping system achieves a semiconductor metal phase transition. The strain opens the bandgap of the F-doped system, and the system changes from metal to n-type semiconductor. The Te-doped system realizes the transition from indirect bandgap to direct bandgap under the adjustment of 2% strain. The O and Se doping systems realize the reverse regulation of the bandgap under strain, and the conductivity gradually increases with the increase of strain. The absorption efficiency of Te doping under a certain strain is significantly enhanced, the static dielectric properties of the F doping system are increased by more than two times, the absorption spectrum response range is increased, and the absorption capacity of the system is enhanced. This lays a foundation for applying monolayer CrS2 in microelectronics and optoelectronics.