A DFT study on the electronic structure of in-plane heterojunctions of graphene and hexagonal boron nitride nanoribbons

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Ramiro Marcelo dos-
Autor(es): dc.creatorGiozza, William Ferreira-
Autor(es): dc.creatorSousa Júnior, Rafael Timóteo de-
Autor(es): dc.creatorSilva Filho, Demétrio Antônio da-
Autor(es): dc.creatorSantos, Renato dos-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2024-10-23T16:00:17Z-
Data de disponibilização: dc.date.available2024-10-23T16:00:17Z-
Data de envio: dc.date.issued2021-06-08-
Data de envio: dc.date.issued2021-06-08-
Data de envio: dc.date.issued2020-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41113-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-7103-4780-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-7468-2946-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/897576-
Descrição: dc.descriptionAccepted Manuscript.-
Descrição: dc.descriptionThe structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows forming heterojunctions with small chain stress. The insulation nature of the former and the quasi-metallic property of the latter make them attractive for flat optoelectronics. Recently, shapes of graphene and h-BN domains were precisely controlled, creating sharp graphene/h-BN interfaces. Here, we investigated the electronic and structural properties of graphene (h-BN) nanoribbon domains of different sizes sandwiched between h-BN (graphene) nanoribbons forming in-plane heterojunctions. Different domain sizes for the non-passivated zigzag edge termination were studied. Results showed that the charge density is localized in the edge of the heterojunctions, regardless of the domain size. The systems with graphene domains are metallic, presenting null band gaps. The ones with the h-BN island are small-bandgap semiconductors with the highest bandgap value around 0.2 eV. The calculated bandgap has the same magnitude of the certain threshold for DFT. As a general trend, these materials exhibit a ferromagnetic behavior, which can be useful for magnetic applications at the nanoscale.-
Descrição: dc.descriptionInstituto de Física (IF)-
Publicador: dc.publisherIOP Publishing Ltd-
Relação: dc.relationhttps://iopscience.iop.org/article/10.1088/2516-1075/abfb07/meta-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectHeterojunções-
Palavras-chave: dc.subjectNitreto de boro-
Palavras-chave: dc.subjectEstrutura eletrônica-
Palavras-chave: dc.subjectDFT-
Título: dc.titleA DFT study on the electronic structure of in-plane heterojunctions of graphene and hexagonal boron nitride nanoribbons-
Aparece nas coleções:Repositório Institucional – UNB

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