Electronic and optical properties of strain-regulated O-doped monolayer MoS2

The effect of biaxial strain on O-doped monolayers MoS2 has been systematically studied by the first-principles calculations. It is shown that the strain decreases the structural stability of O-doped monolayer MoS2. Between 0% and 12% tensile strains, the bandgap steadily narrows. At different compression strains, the bandgap increases and then decreases. The optical properties analysis shows that the strain causes the peaks of both the real and imaginary parts of the dielectric function to appear in the low energy region. And it affects the absorption and reflection peaks of the doping system so that it has a strong absorption of photons in the ultraviolet region. The doping system shows resonance in the range of 0–10[Formula: see text]eV. The results of this study verify that strain can properly regulate the electronic and optical properties of O-doped monolayer MoS2, and provide a theoretical reference for the implementation of MoS2 in optoelectronic devices.