First principles study of the effect of uniaxial strain on monolayer MoS2

The effects of uniaxial strain on the binding energy, band structure, and optical properties of monolayer MoS2 were investigated using first principles based on density functional theory. Monolayer MoS2 is more stable in the absence of strain, and exhibits elastic behavior after applying strain. As the strain increases, the band gap is transformed from a direct band gap to an indirect band gap, and the band gap decreases with increasing strain. The influence of strain on the optical properties of materials mainly exists in the low-energy region. The changing trends of tensile strain and compressive strain are relative, and the optical properties of materials are obviously improved by strain, which can further provide theoretical reference for the study of optical properties of monolayer MoS2 and other fields.