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Author |
Guzman-Arellano, R.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Usaj, G. |
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Title |
Electronic and magnetic properties of graphene-fluorographene nanoribbons : controllable semiconductor-metal transition |
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A1 Journal article |
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Year  |
2024 |
Publication |
Physical review B |
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Volume |
110 |
Issue |
11 |
Pages |
115425-14 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
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 alpha interface and the half-fluorinated beta interface. Density functional theory (DFT) calculations reveal that alpha alpha systems exhibit semiconducting behavior with antiferromagnetic ordering, closely resembling pristine zigzag graphene nanoribbons. In contrast, alpha beta 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 alpha alpha and alpha beta 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 alpha beta 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 alpha 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. |
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Wos |
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001318 |
Publication Date |
2024-09-19 |
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ISSN |
2469-9969; 2469-9950 |
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Additional Links |
UA library record; WoS full record |
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Open Access |
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no |
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Call Number |
UA @ admin @ c:irua:209468 |
Serial |
9375 |
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