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

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorPinto, Allan Kleyton Muniz-
Autor(es): dc.creatorPontes, João Guilherme de Moraes-
Autor(es): dc.creatorMatos, Matheus Josué de Souza-
Autor(es): dc.creatorMazzoni, Mário Sérgio de Carvalho-
Autor(es): dc.creatorAzevedo, Sérgio André Fontes-
Data de aceite: dc.date.accessioned2025-08-21T15:27:13Z-
Data de disponibilização: dc.date.available2025-08-21T15:27:13Z-
Data de envio: dc.date.issued2023-08-17-
Data de envio: dc.date.issued2023-08-17-
Data de envio: dc.date.issued2021-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/jspui/handle/123456789/17246-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0927025622004566-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.commatsci.2022.111737-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1015296-
Descrição: dc.descriptionIn 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectDiamane-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectNanostructures-
Título: dc.titleB–C–N diamondol-like compounds : stability trends and electronic properties.-
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