Electronic and optical properties of O-doped monolayer MoS2

The O-doped monolayer molybdenum disulfide (MoS2) with different O-doping concentrations are systematically investigated by first-principle calculations. The geometrical, electronic and optical properties are found to be affected distinctively by the oxygen dopant. The substitution of oxygen for a sulfur atom in monolayer MoS2 leads to a transition from an direct K-K band gap to an indirect Γ-K band gap. An interesting blue-shift of the absorption threshold is observed in the O-doped systems.245