Effect of in content on thermoelectric performance of InxGa1-xN alloys: Hybrid density functional theory study based on realistic models

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniv Sci & Technol Mohamed Boudiaf-
Autor(es): dc.contributorUniv Torino-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniv Mustapha Stambouli Mascara-
Autor(es): dc.creatorAroussi, H. C.-
Autor(es): dc.creatorMarana, N. L. [UNESP]-
Autor(es): dc.creatorHamdache, F.-
Autor(es): dc.creatorHouaria, R.-
Autor(es): dc.creatorBahlouli, S.-
Autor(es): dc.creatorCasassa, S.-
Data de aceite: dc.date.accessioned2022-02-22T00:56:21Z-
Data de disponibilização: dc.date.available2022-02-22T00:56:21Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-07-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.jpcs.2021.110047-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/209395-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/209395-
Descrição: dc.descriptionIn this study, first-principles periodic calculations with localized Gaussian type orbitals within a hybrid density functional theory approach were performed to study the electronic, structural, thermodynamic, and transport properties of InxGa1-xN nitride alloys. The compositions were modeled in the range of 0.06 < x < 0.87 using a 32-atom supercell. According to previous studies, significant composition-dependent gap bowing occurs for both the lattice parameters and energy band gap. Our study of the thermodynamic stability indicated a notable trend toward spinodal decomposition. Infrared spectra are used as fingerprints to uniquely determine the composition and structure of alloys. Based on the transport properties calculated in the present study (Seebeck coefficient, power factor, and figure of merit), the ternary structure with approximate to 20% In is the optimal thermoelectric material and preliminary investigations confirmed that the transport properties can be altered by point defects.-
Descrição: dc.descriptionAlgerian Government by the Exceptional National Program PNE-
Descrição: dc.descriptionAlgerian Ministry of Higher Education and Scientific Research-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionCINECA Supercomputing Center-
Descrição: dc.descriptionUniv Sci & Technol Mohamed Boudiaf, Dept Phys, Lab LPPMCA, Oran, Algeria-
Descrição: dc.descriptionUniv Torino, Dipartimento Chim, Theoret Chem Grp, Turin, Italy-
Descrição: dc.descriptionSao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil-
Descrição: dc.descriptionUniv Mustapha Stambouli Mascara, Mascara, Algeria-
Descrição: dc.descriptionSao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil-
Descrição: dc.descriptionFAPESP: 2016/25500-4-
Descrição: dc.descriptionFAPESP: 2019/12430-6-
Descrição: dc.descriptionCINECA Supercomputing Center: HP10CP7ETO-
Formato: dc.format8-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationJournal Of Physics And Chemistry Of Solids-
???dc.source???: dc.sourceWeb of Science-
Título: dc.titleEffect of in content on thermoelectric performance of InxGa1-xN alloys: Hybrid density functional theory study based on realistic models-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.