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

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

Registro completo de metadados

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	Santos, Renato dos	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-08T11:55:04Z	-
dc.date.available	2021-06-08T11:55:04Z	-
dc.date.issued	2021	-
dc.identifier.citation	SANTOS, Ramiro Marcelo dos et al. A DFT study on the electronic structure of in-plane heterojunctions of graphene and hexagonal boron nitride nanoribbons. Electronic Structure, 2021.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41113	-
dc.description	Accepted Manuscript.	pt_BR
dc.language.iso	Inglês	pt_BR
dc.publisher	IOP Publishing Ltd	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	A DFT study on the electronic structure of in-plane heterojunctions of graphene and hexagonal boron nitride nanoribbons	pt_BR
dc.type	Manuscrito	pt_BR
dc.subject.keyword	Heterojunções	pt_BR
dc.subject.keyword	Nitreto de boro	pt_BR
dc.subject.keyword	Estrutura eletrônica	pt_BR
dc.subject.keyword	DFT	pt_BR
dc.relation.publisherversion	https://iopscience.iop.org/article/10.1088/2516-1075/abfb07/meta	pt_BR
dc.description.abstract1	The 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.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-7103-4780	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-7468-2946	pt_BR
dc.description.unidade	Instituto de Física (IF)	pt_BR
Aparece nas coleções:	Artigos publicados em periódicos e afins