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

Santos, Ramiro Marcelo dos; Giozza, William Ferreira; Sousa Júnior, Rafael Timóteo de; Silva Filho, Demétrio Antônio da; Ribeiro Júnior, Luiz Antônio

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Campo DC	Valor	Idioma
dc.contributor.author	Santos, Ramiro Marcelo dos	-
dc.contributor.author	Giozza, William Ferreira	-
dc.contributor.author	Sousa Júnior, Rafael Timóteo de	-
dc.contributor.author	Silva Filho, Demétrio Antônio da	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T20:16:49Z	-
dc.date.available	2021-06-07T20:16:49Z	-
dc.date.issued	2021-04-09	-
dc.identifier.citation	SANTOS, Ramiro M. dos et al. On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies: a DFT study. Electronic Structure, v. 3, n. 1, 2021.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41109	-
dc.language.iso	Inglês	pt_BR
dc.publisher	IOP Publishing Ltd	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies : a DFT study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Carbono	pt_BR
dc.subject.keyword	Nitreto de boro	pt_BR
dc.relation.publisherversion	https://iopscience.iop.org/article/10.1088/2516-1075/abef57	pt_BR
dc.description.abstract1	Since 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.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-3003-3458	-
dc.identifier.orcid	https://orcid.org/0000-0003-1101-3029	-
dc.identifier.orcid	https://orcid.org/0000-0002-7103-4780	-
dc.identifier.orcid	https://orcid.org/0000-0001-7468-2946	-
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