Abstract
We report a density functional theory study of a phase transition of a VS2 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 VS2 monolayers.
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Kan, M., Wang, B., Lee, Y.H. et al. A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain. Nano Res. 8, 1348–1356 (2015). https://doi.org/10.1007/s12274-014-0626-5
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DOI: https://doi.org/10.1007/s12274-014-0626-5