Strain-induced novel properties of alloy nitride nanotubes

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniversidade Federal de São Carlos (UFSCar)-
Autor(es): dc.creatorMarana, Naiara L. [UNESP]-
Autor(es): dc.creatorPinhal, Giovanne B. [UNESP]-
Autor(es): dc.creatorLaranjeira, José A.S. [UNESP]-
Autor(es): dc.creatorBuzolin, Prescila G.C. [UNESP]-
Autor(es): dc.creatorLongo, Elson-
Autor(es): dc.creatorSambrano, Julio R. [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:24:44Z-
Data de disponibilização: dc.date.available2022-02-22T00:24:44Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-05-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2020.109589-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/198508-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/198508-
Descrição: dc.descriptionNanotubes have become the focus of interest in recent years because of their unique properties that make them natural candidates for many devices. The junction of two different nanotubes can form alloys imparting new properties or enhance existing properties associated with one or both starting materials. The present study aims to investigate the properties of aluminum and gallium nitride (AlN and GaN, respectively) single- and double-walled nanotubes and double-walled alloy nanotubes (Al0.5Ga0.5N and Ga0.5Al0.5N) by using the density functional theory (DFT). It is observed that the emission of single-walled nanotubes (SWNT) changes from deep-UV to the blue region of the electromagnetic spectrum for double-walled GaN nanotubes (DWGaN). For the alloy nanotubes, the emission occurs at UVA and UVB regions for Al0.5Ga0.5N and Ga0.5Al0.5N, respectively. Also, the impact of the applied mechanical strain is investigated for all nanotubes. It is observed that with tensile strain, the band gap energy decreases while the piezoelectricity increases. Of all the zigzag nanotubes investigated, SWAlN, DWAlN, and the Al0.5Ga0.5N alloy nanotube exhibit larger piezoelectric constants. The analysis of electron density revels that the alloy nanotubes can be used to fabricate a selective dual gas sensor and that the functionalization, using an interface or by the application of strain, can be used to modulate the properties of materials.-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionModeling and Molecular Simulation Group – CDMF São Paulo State University UNESP-
Descrição: dc.descriptionCDMF LIEC Federal University of São Carlos, P.O. Box 676-
Descrição: dc.descriptionModeling and Molecular Simulation Group – CDMF São Paulo State University UNESP-
Descrição: dc.descriptionFAPESP: 2013/07296-2-
Descrição: dc.descriptionFAPESP: 2016/25500-4-
Descrição: dc.descriptionFAPESP: 2019/08928-9-
Descrição: dc.descriptionCAPES: 8881.068492/2014-01-
Idioma: dc.languageen-
Relação: dc.relationComputational Materials Science-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAlloy nanotube-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectFunctionalization-
Palavras-chave: dc.subjectNitride nanotubes-
Palavras-chave: dc.subjectPiezoelectricity-
Palavras-chave: dc.subjectStrain-
Título: dc.titleStrain-induced novel properties of alloy nitride nanotubes-
Tipo de arquivo: dc.typelivro digital-
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