Graphene/h-BN in-plane heterostructures: stability and electronic and transport properties

Página do item simplificado
dc.creatorRegiane do Nascimento
dc.creatorElizane Efigenia de Moraes
dc.creatorMatheus Josué de Souza Matos
dc.creatorDavid Prendergast
dc.creatorTaíse Matte Manhabosco
dc.creatorAlan Barros de Oliveira
dc.creatorHelio Chacham
dc.creatorRonaldo Junio Campos Batista
dc.date.accessioned2024-02-19T14:52:43Z
dc.date.accessioned2025-09-08T23:43:39Z
dc.date.available2024-02-19T14:52:43Z
dc.date.issued2019
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.description.sponsorshipFAPESP - Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.identifier.doihttps://doi.org/10.1021/acs.jpcc.9b02491
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/1843/64194
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Journal of Physical Chemistry C
dc.rightsAcesso Restrito
dc.subjectEstrutura química
dc.subjectEnergia
dc.subjectHeteroestrutura
dc.subject.otherChemical structure
dc.subject.otherEnergy
dc.subject.otherHeterostructures
dc.subject.otherTwo dimensional materials
dc.titleGraphene/h-BN in-plane heterostructures: stability and electronic and transport properties
dc.typeArtigo de periódico
local.citation.epage18608
local.citation.issue30
local.citation.spage18600
local.citation.volume123
local.description.resumoWe present a first-principles study of structural, electronic, and transport properties of in-plane Gr:BN heterostructures in the form of graphene stripes embedded in a BN matrix. In our calculations, we consider carbon, nitrogen, and boron chemical potentials that are consistent with growth conditions (gas sources and temperatures) at either nitrogen-rich or boron-rich environments. Interestingly, we find that structures with excess of B atoms can be energetically more stable than structures with excess of N atoms even in N-rich growth conditions. The general trend is that N-rich growth conditions favor B/N stoichiometric heterostructures, while B-rich growth conditions favor heterostructures with excess of B atoms at the graphene/BN junctions, such that only B–C bonds occur at both edges of a graphene stripe region embedded in BN. We also investigate the dependence of magnetic properties and the band gap magnitudes of graphene stripe regions embedded in BN with several structural characteristics. We find that graphene stripes with only one bond type (either B–C or N–C) at the graphene/BN edges always present metallic behavior, with zigzag-oriented stripes of this type presenting large magnetic moments. Finally, we obtain the characteristic I–V curves for systems formed by junctions of two graphene stripes embedded in BN, one of them terminated by C–N bonds and the other terminated by C–B bonds. We find that systems of this type should present rectifying behavior.
local.identifier.orcidhttps://orcid.org/0000-0001-5212-4644
local.identifier.orcidhttps://orcid.org/0000-0001-5208-2835
local.identifier.orcidhttps://orcid.org/0000-0002-0398-3992
local.identifier.orcidhttps://orcid.org/0000-0002-4255-5763
local.identifier.orcidhttps://orcid.org/0000-0002-6803-2223
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.identifier.orcidhttps://orcid.org/0000-0002-7471-4968
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.acs.org/doi/10.1021/acs.jpcc.9b02491

Arquivos

Licença do pacote

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
License.txt
Tamanho:
1.99 KB
Formato:
Plain Text
Descrição:
Baixar

Coleções

Artigo de Periódico

Logo UFMG