B – C – N diamondol-like compounds: stability trends and electronic properties

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dc.creatorAllan Kleyton Muniz Pinto
dc.creatorJesse Medeiros Pontes
dc.creatorMatheus Josué de Souza Matos
dc.creatorMario Sergio de Carvalho Mazzoni
dc.creatorSérgio André Fontes Azevedo
dc.date.accessioned2025-07-10T17:41:29Z
dc.date.accessioned2025-09-09T00:50:41Z
dc.date.available2025-07-10T17:41:29Z
dc.date.issued2022
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.identifier.doihttps://doi.org/10.1016/j.commatsci.2022.111737
dc.identifier.issn1879-0801
dc.identifier.urihttps://hdl.handle.net/1843/83484
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofComputational Materials Science
dc.rightsAcesso Restrito
dc.subjectGrafeno
dc.subjectNanoestrutura
dc.subject.otherDiamane
dc.subject.otherDiamondol
dc.subject.other2D materials
dc.subject.otherNanostructures
dc.subject.otherBCN compounds
dc.titleB – C – N diamondol-like compounds: stability trends and electronic properties
dc.typeArtigo de periódico
local.citation.epage6
local.citation.spage1
local.citation.volume215
local.description.resumoIn this work we apply first principles calculations to investigate the stability trends of mixed boron, nitrogen and carbon diamondol-like compounds. Several distinct geometric models are tested by varying the stoichiometry and position of boron and nitrogen dopants. We verify the special stability of a complete boron nitride compound – the bonitrol –, and we show that carbon substitutions in the bonitrol structure may also lead to stable systems. The electronic characterization of the resulting compounds indicates a rich phenomenology, with metallic, semimetallic, half-metallic and semiconducting behaviors.
local.identifier.orcidhttps://orcid.org/0000-0002-3930-6686
local.identifier.orcidhttps://orcid.org/0000-0003-0186-2895
local.identifier.orcidhttps://orcid.org/0000-0002-0398-3992
local.identifier.orcidhttps://orcid.org/0000-0001-5897-6936
local.identifier.orcidhttps://orcid.org/0000-0002-7603-5141
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0927025622004566

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