First-principles study on the photocatalytic properties of monolayer MoS2 with different C doping concentrations

• 1、College of Chemistry and Chemical Engineering of Chongqing University, Chongqing 400044

Abstract：In this paper, the CASTEP module implemented in MS7.0 software package which was based on density functional theory was used to investigate the photocatalytic performance of monolayer MoS2 with different C doping concentrations. The electron-electron interaction was treated with the PBE functional of the generalized gradient approximation(GGA). It mainly focused on the effects of C doping concentrations on the structural stability, band structures, density of states and photocatalytic properties for monolayer MoS2. With the help of doping formation energy calculations, it demonstrated that C-doped monolayer MoS2 possessed thermodynamic stability. With the increasing C doping concentrations, it presented phenomena that decreasing bandgap, more and more shallow donor level, red-shifted light absorption wavelength, indicating the increasing solar energy utilization. With the help of calculations about photocatalytic oxidation-reduction potential, the conclusion drawn was that it was more conductive to the overall photocatalytic water splitting reaction at doping concentration 3.7%. And now, it was more favorable to improve the overall photocatalytic water splitting activity of monolayer MoS2 with comprehensive analysis of solar energy utilization. Theoretical calculations of this paper is expected to provide a basis for the experimental study of the photocatalytic properties of monolayer MoS2 with C doping.

Keywords： Physical Chemistry Monolayer MoS2 DFT C Doping Electronic Structure Photocatalytic Properties