Abstract
The electronic structure and optical properties of Mo, S vacancy and V doping in MoS2 monolayer will be investigated through first-principles calculations based on the density functional theory. The results indicate that the MoS2 with Mo, S vacancy and V doping (Mo14VS32, Mo15VS31 and Mo14VS31) will gain the property of magnetic semiconductor with the magnetic moment of 1μB, 1μB and 0.95μB, respectively. The optical properties of these V-doped and vacancy defect structures all reflect the phenomenon of red shift. The absorption edge of pure monolayer molybdenum disulfide is 0.8eV, whereas the absorption edges of Mo14VS32, Mo15VS31 and Mo14VS31 become 0eV, 0.2eV and 0.16eV, respectively. As a potential material, MoS2 is widely used in many fields such as the production of optoelectronic devices, military devices and civil devices.
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