Electronic and optical and topological properties of defects in bismuthene
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866910953427173376 |
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| author | Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa Dias, Alexandre Cavalheiro Frauenheim, Thomas |
| author_facet | Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa Dias, Alexandre Cavalheiro Frauenheim, Thomas |
| contents | In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties of two-dimensional bismuth (bismuthene) containing vacancy defects. We demonstrate that these properties depends on the shape and size of the nanopores. Furthermore, \textit{ab initio} molecular dynamics (AIMD) simulations shows that all pores are thermally stable at room temperature. Finally, adsorption of gas phase small molecules indicates that these pores can serve as sensors, opening the path for further applications in gas separation and sensing. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_13107 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic and optical and topological properties of defects in bismuthene Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa Dias, Alexandre Cavalheiro Frauenheim, Thomas Materials Science In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties of two-dimensional bismuth (bismuthene) containing vacancy defects. We demonstrate that these properties depends on the shape and size of the nanopores. Furthermore, \textit{ab initio} molecular dynamics (AIMD) simulations shows that all pores are thermally stable at room temperature. Finally, adsorption of gas phase small molecules indicates that these pores can serve as sensors, opening the path for further applications in gas separation and sensing. |
| title | Electronic and optical and topological properties of defects in bismuthene |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.13107 |