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| Natura: | Preprint |
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2023
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| Accesso online: | https://arxiv.org/abs/2309.08393 |
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| _version_ | 1866929211824930816 |
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| author | Orhan, Oguzhan Özönder, Şener Ozgen, Soner |
| author_facet | Orhan, Oguzhan Özönder, Şener Ozgen, Soner |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_08393 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Electronic Phase Transformations and Energy Gap Variations in Uniaxial and Biaxial Strained Monolayer VS$_2$ TMDs: A Comprehensive DFT and Beyond-DFT Study Orhan, Oguzhan Özönder, Şener Ozgen, Soner Materials Science 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. |
| title | Electronic Phase Transformations and Energy Gap Variations in Uniaxial and Biaxial Strained Monolayer VS$_2$ TMDs: A Comprehensive DFT and Beyond-DFT Study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2309.08393 |