On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies : a DFT study

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Ramiro M. dos-
Autor(es): dc.creatorGiozza, William F.-
Autor(es): dc.creatorSousa Júnior, Rafael Timóteo de-
Autor(es): dc.creatorSilva Filho, Demétrio Antônio da-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2021-10-14T18:35:26Z-
Data de disponibilização: dc.date.available2021-10-14T18:35:26Z-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-04-09-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41109-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-3003-3458-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0003-1101-3029-
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/635258-
Descrição: dc.descriptionSince the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron–carbon–nitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B2N2C2H12) as a precursor molecule. Herein, we investigated the electronic and structural properties of this novel BCN material, in the presence of single-atom (boron, carbon, or nitrogen) vacancies, by employing density functional theory calculations. The stability of these vacancy-endowed structures is verified from cohesion energy calculations. Results showed that a carbon atom vacancy strongly distorts the lattice leading to breaking on its planarity and bond reconstructions. The single-atom vacancies induce the appearance of flat midgap states. A significant degree of charge localization takes place in the vicinity of these defects. It was observed a spontaneous magnetization only for the boron-vacancy case, with a magnetic dipole moment about 0.87 μB.Our calculations predicted a direct electronic bandgap value of about 1.14 eV. Importantly, this bandgap value is intermediate between gapless graphene and insulating hexagonal boron nitride.-
Publicador: dc.publisherIOP Publishing Ltd-
Relação: dc.relationhttps://iopscience.iop.org/article/10.1088/2516-1075/abef57-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectCarbono-
Palavras-chave: dc.subjectNitreto de boro-
Título: dc.titleOn the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies : a DFT study-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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