2023/09/15 by Oğuzhan Orhan, Orhan, Oguzhan, Şener Özönder +3
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2309.08393
openalex publication_date 2023/09/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS2 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 VS2 under varying strains but also suggest potential avenues for creating new electronic devices through strain engineering.