Electronic and magnetic properties of graphene-fluorographene nanoribbons: Controllable semiconductor-metal transition
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866913523038158848 |
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| author | Guzmán-Arellano, R. M. Hernández-Nieves, A. D. Peeters, F. M. Usaj, Gonzalo |
| author_facet | Guzmán-Arellano, R. M. Hernández-Nieves, A. D. Peeters, F. M. Usaj, Gonzalo |
| contents | We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $α$ interface and the half-fluorinated $β$ interface. Density functional theory (DFT) calculations reveal that $αα$ systems exhibit semiconducting behavior with antiferromagnetic ordering, closely resembling pristine zigzag graphene nanoribbons. In contrast, $αβ$ systems display ferromagnetism and a width-dependent semiconductor-to-metal transition. To enable the study of larger systems, we develop and validate effective Hubbard models for both $αα$ and $αβ$ channels. Building upon DFT results and a Wannier function analysis, these models accurately reproduce the electronic structure and magnetic ordering observed in DFT calculations. Crucially, our $αβ$ model successfully captures the semiconductor-to-metal transition. Application of this model to larger systems reveals the persistence of a ferromagnetic state with spin polarization localized at the $α$ edge. Our results demonstrate the potential of fluorination for targeted property engineering and provide a basis for exploring graphene-fluorographene systems in device applications ranging from microelectronics to spintronics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_10754 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic and magnetic properties of graphene-fluorographene nanoribbons: Controllable semiconductor-metal transition Guzmán-Arellano, R. M. Hernández-Nieves, A. D. Peeters, F. M. Usaj, Gonzalo Mesoscale and Nanoscale Physics We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $α$ interface and the half-fluorinated $β$ interface. Density functional theory (DFT) calculations reveal that $αα$ systems exhibit semiconducting behavior with antiferromagnetic ordering, closely resembling pristine zigzag graphene nanoribbons. In contrast, $αβ$ systems display ferromagnetism and a width-dependent semiconductor-to-metal transition. To enable the study of larger systems, we develop and validate effective Hubbard models for both $αα$ and $αβ$ channels. Building upon DFT results and a Wannier function analysis, these models accurately reproduce the electronic structure and magnetic ordering observed in DFT calculations. Crucially, our $αβ$ model successfully captures the semiconductor-to-metal transition. Application of this model to larger systems reveals the persistence of a ferromagnetic state with spin polarization localized at the $α$ edge. Our results demonstrate the potential of fluorination for targeted property engineering and provide a basis for exploring graphene-fluorographene systems in device applications ranging from microelectronics to spintronics. |
| title | Electronic and magnetic properties of graphene-fluorographene nanoribbons: Controllable semiconductor-metal transition |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2406.10754 |