A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain

We report a density functional theory study of a phase transition of a VS 2 monolayer that can be tuned by the in-plane biaxial strain. This results in both a metal-insulator transition and a low spin-high spin magnetic transition. At low temperature, the semiconducting H-phase is stable and large strain (>3%) is required to provoke the transition. On the other hand, at room temperature (300 K), only a small tensile strain of 2% is needed to induce the phase transition from the semiconducting H-phase to the metallic T-phase together with the magnetic transition from high spin to low spin. The phase diagram dependence on both strain and temperature is also discussed in order to provide a better understanding of the phase stability of VS 2 monolayers.