A novel optical property induced by MO, S vacancy and V-doped in monolayer MoS2

• The MoS2 with Mo, S vacancy and V-doping will gain the property of magnetic semiconductor with the magnetic moment of 1 μB, 1 μB and 0.95 μB, respectively.
• The optic properties of these V-doped and vacancy defect structures all reflect the phenomenon of red shift.
• The absorption edges of Mo14VS32, Mo15VS31 and Mo14VS31 become 0 eV, 0.2 eV and 0.16 eV, respectively.

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 1 μB, 1 μB and 0.95 μB, 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 0.8 eV, whereas the absorption edges of Mo14VS32, Mo15VS31 and Mo14VS31 become 0 eV, 0.2 eV and 0.16 eV, respectively. As a potential material, MoS2 is widely used in many fields such as the production of optoelectronic devices, military devices and civil devices.

Optimized geometric structures of monolayer MoS2. (a) The top view, (b) the side view, and (c) the band structure with structural relaxation along high symmetry directions. We substitute V for Mo atom in position A, S vacancy in position B and Mo vacancy in position C. Green ball and yellow ball are Mo and S atoms, respectively.Figure optionsDownload as PowerPoint slide