One- and two-dimensional structures based on gallium nitride

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorFabris, Guilherme S.L. [UNESP]-
Autor(es): dc.creatorPaskocimas, Carlos A.-
Autor(es): dc.creatorSambrano, Julio R. [UNESP]-
Autor(es): dc.creatorPaupitz, Ricardo [UNESP]-
Data de aceite: dc.date.accessioned2022-08-04T22:12:02Z-
Data de disponibilização: dc.date.available2022-08-04T22:12:02Z-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2021-10-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.jssc.2021.122513-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/222292-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/222292-
Descrição: dc.descriptionPhysical and chemical properties of non-conventional 2D and tubular structures constructed with combinations of Ga/N atoms are proposed and theoretically investigated. The structures were constructed taking as templates the architecture of Porous Graphene and Graphenylene. Density Functional Theory (DFT), considering periodic conditions was used to determine mechanical and electronic properties. Their mechanical stability was confirmed by verification of their compliance with Born-Huang conditions. Young modulus was found to be within the range 146 GPa ​≤ ​Y ​≤ ​493 GPa, values quite lower than those found for graphene (Y ~ 1047.94 GPa). On the other hand, Poisson ratio for the 2d materials was found to be around 0.371. Electronic structure calculations reveal that this new class of materials are typically large band-gap semiconductors with gap openings going up to Eg ~ 6.0 eV. Their vibrational signatures were calculated in order to contribute to identify their presence in future experimental works.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionUniversidade Estadual Paulista-
Descrição: dc.descriptionDepartment of Materials Engineering Federal University of Rio Grande do Norte-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University-
Descrição: dc.descriptionPhysics Department São Paulo State University-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University-
Descrição: dc.descriptionPhysics Department São Paulo State University-
Idioma: dc.languageen-
Relação: dc.relationJournal of Solid State Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectElectronic structure-
Palavras-chave: dc.subjectIII-V compounds-
Palavras-chave: dc.subjectInorganic nanotubes-
Palavras-chave: dc.subjectRaman-
Título: dc.titleOne- and two-dimensional structures based on gallium nitride-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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