Assessment of the electronic structure of the monoclinic phase of niobium oxide based on the use of different density functionals

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dc.contributor.authorOdy, Kamila S.
dc.contributor.authorDe Jesus, João P.A.
dc.contributor.authorCava, Carlos E.
dc.contributor.authorAlbuquerque, Anderson R.
dc.contributor.authorMaia, Ary S.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorLa Porta, Felipe A.
dc.contributor.institutionUniversidade Tecnológica Federal Do Paraná
dc.contributor.institutionUniversidade Federal Do Rio Grande Do Norte
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2022-04-28T19:47:41Z
dc.date.available2022-04-28T19:47:41Z
dc.date.issued2021-01-01
dc.description.abstractNiobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.en
dc.description.affiliationDepartamento de Química Universidade Tecnológica Federal Do Paraná, PR
dc.description.affiliationDepartamento de Engenharia de Materiais Universidade Tecnológica Federal Do Paraná, PR
dc.description.affiliationInstituto de Química Universidade Federal Do Rio Grande Do Norte, RN
dc.description.affiliationNúcleo de Pesquisa e Extensão LACOM Universidade Federal da Paraíba, PB
dc.description.affiliationGrupo de Modelagem e Simulação Molecular Universidade Estadual Paulista, SP
dc.description.affiliationUnespGrupo de Modelagem e Simulação Molecular Universidade Estadual Paulista, SP
dc.format.extent1124-1131
dc.identifierhttp://dx.doi.org/10.21577/0100-4042.20170779
dc.identifier.citationQuimica Nova, v. 44, n. 9, p. 1124-1131, 2021.
dc.identifier.doi10.21577/0100-4042.20170779
dc.identifier.issn1678-7064
dc.identifier.issn0100-4042
dc.identifier.scopus2-s2.0-85120056682
dc.identifier.urihttp://hdl.handle.net/11449/222938
dc.language.isopor
dc.relation.ispartofQuimica Nova
dc.sourceScopus
dc.subjectDFT
dc.subjectElectronic structure
dc.subjectExchange-correlation
dc.subjectMonoclinic
dc.subjectNb2O5
dc.titleAssessment of the electronic structure of the monoclinic phase of niobium oxide based on the use of different density functionalsen
dc.titleAvaliação da estrutura eletrônica da fase monoclinica do óxido de nióbio com base no uso de diferentes funcionais de densidadept
dc.typeArtigo

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