Electronic Phase Transformations and Energy Gap Variations in Uniaxial and Biaxial Strained Monolayer VS$_2$ TMDs: A Comprehensive DFT and Beyond-DFT Study

Abstract: In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain affects its band structure using Density Functional Theory (DFT). Using a variety of computational methods, we provide an in-depth view of the electronic band structure. We find that strains between -5\% and +5\% significantly affect the energy gap, with uniaxial strains having a stronger effect than biaxial strains. Remarkably, compressive strains induce a phase shift from semiconducting to metallic, associated with symmetry breaking and changes in bond length. These findings not only deepen our understanding of the electronic nuances of monolayer VS$_2$ under varying strains but also suggest potential avenues for creating new electronic devices through strain engineering.