Effect of Strain on the Band Gap of Monolayer MoS₂

Monolayer MoS₂ under strain has many interesting properties and possible applications in technology. A recent experimental study examined the effect of strain on the bandgap of monolayer MoS₂ on a mildly curved graphite surface, reporting that under biaxial strain with a Poisson's ratio of 0.44, the bandgap decreases at a rate of 400 meV/% strain. In this work, we performed density functional theory (DFT) calculations for a free-standing MoS₂ monolayer, using the generalized gradient approximation (GGA) PBE, the hybrid functional HSE06, and many-body perturbation theory with the GW approximation using PBE wavefunctions (G0W0@PBE). We found that under biaxial strain with the experimental Poisson's ratio, the bandgap decreases at rates of 63 meV/% strain (PBE), 73 meV/% strain (HSE06), and 43 meV/% strain (G0W0@PBE), which are significantly smaller than the experimental rate. We also found that PBE predicts a similarly smaller rate (90 meV/% strain) for a different Poisson's ratio of 0.25. Spin-orbit correction (SOC) has little effect on the gap or its strain dependence. Additionally, we observed a semiconductor-to-metal transition under an equal tensile biaxial strain of 10% and a transition from a direct to an indirect bandgap, consistent with previous theoretical work.