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

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dc.contributor.authorPinto, Allan Kleyton Muniz
dc.contributor.authorPontes, João Guilherme de Moraes
dc.contributor.authorMatos, Matheus Josué de Souza
dc.contributor.authorMazzoni, Mário Sérgio de Carvalho
dc.contributor.authorAzevedo, Sérgio André Fontes
dc.date.accessioned2023-08-17T20:18:02Z
dc.date.available2023-08-17T20:18:02Z
dc.date.issued2022pt_BR
dc.description.abstractIn 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.pt_BR
dc.identifier.citationPINTO, A. K. M. et al. B–C–N diamondol-like compounds: stability trends and electronic properties. Computational Materials Science, v. 215, artigo 111737, 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0927025622004566>. Acesso em: 06 jul. 2023.pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.commatsci.2022.111737pt_BR
dc.identifier.issn0927-0256
dc.identifier.urihttp://www.repositorio.ufop.br/jspui/handle/123456789/17246
dc.identifier.uri2https://www.sciencedirect.com/science/article/pii/S0927025622004566pt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectDiamanept_BR
dc.subject2D materialspt_BR
dc.subjectNanostructurespt_BR
dc.titleB–C–N diamondol-like compounds : stability trends and electronic properties.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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