Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)

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Autor(es): dc.contributorMizoram University-
Autor(es): dc.contributorNorth-Eastern Hill University-
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorAndijan Machine-Building Institute-
Autor(es): dc.contributorEditory LLC-
Autor(es): dc.contributorNational University of Uzbekistan-
Autor(es): dc.creatorZosiamliana, R.-
Autor(es): dc.creatorChettri, B.-
Autor(es): dc.creatorFabris, G. S.L.-
Autor(es): dc.creatorSambrano, J. R.-
Autor(es): dc.creatorAbdullaev, Sherzod-
Autor(es): dc.creatorAbdurakhmanov, G.-
Autor(es): dc.creatorRai, D. P.-
Data de aceite: dc.date.accessioned2025-08-21T19:04:09Z-
Data de disponibilização: dc.date.available2025-08-21T19:04:09Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2022-09-28-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1039/d2ra04671g-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/246215-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/246215-
Descrição: dc.descriptionMotivated by our previous work on pristine Na2SiO3, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of complex glass-like Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0) by using density functional theory (DFT). Interestingly, the optimized bond lengths and bond angles of Na2SiO3 and Na2GeO3 resemble each other with high similarity. On doping we report the negative formation energy and feasibility of transition of Na2SiO3 → Na2GeO3 while the structural symmetry is preserved. Analyzing the electronic profile, we have observed a reduced band gap on increasing x = Ge concentration at Si-sites. All the systems are indirect band gap (Z-Γ) semiconductors. The studied systems have shown mechanical stabilities by satisfying the Born criteria for mechanical stability. The calculated results have shown highly anisotropic behaviour and high melting temperature, which are a signature of glass materials. The piezoelectric tensor (both direct and converse) is computed. The results thus obtained predict that the systems under investigation are potential piezoelectric materials for energy harvesting.-
Descrição: dc.descriptionDepartment of Physics Physical Sciences Research Center (PSRC) Pachhunga University College Mizoram University-
Descrição: dc.descriptionDepartment of Physics Mizoram University-
Descrição: dc.descriptionDepartment of Physics North-Eastern Hill University, Meghalaya-
Descrição: dc.descriptionPostgraduate Program in Materials Science and Engineering Federal University of Rio Grande do Norte, RN-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University Julio de Mesquita Filho, SP-
Descrição: dc.descriptionAndijan Machine-Building Institute-
Descrição: dc.descriptionEditory LLC-
Descrição: dc.descriptionNational University of Uzbekistan, 4 Universitet str.-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University Julio de Mesquita Filho, SP-
Formato: dc.format27666-27678-
Idioma: dc.languageen-
Relação: dc.relationRSC Advances-
???dc.source???: dc.sourceScopus-
Título: dc.titleElectronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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