Effect of Mg content on electronic structure, optical and structural properties of amorphous ZnO nanoparticles: A DFTB study

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dc.authoridAlaei, Sholeh/0000-0003-4266-596X
dc.authoridKURBAN, HASAN/0000-0003-3142-2866
dc.authoridKurban, Mustafa/0000-0002-7263-0234
dc.authoridZavvari, Mahdi/0000-0002-3686-2716
dc.contributor.authorKurban, Hasan
dc.contributor.authorAlaei, Sholeh
dc.contributor.authorKurban, Mustafa
dc.date.accessioned2024-12-24T19:27:27Z
dc.date.available2024-12-24T19:27:27Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this work, we perform a theoretical analysis of structural, electronic, and optical properties of pure and Mg-doped amorphous ZnO nanoparticles (a-ZnO NPs) using DFTB method. Our results show that Zn atoms are more preferential for Mg atoms than for O atoms because the number of Mg-Zn bonds is greater than that of Mg-O. The rise in the content of Mg in a-ZnO NPs leads to an increase of Mg-Zn and Mg-O interactions. Mg atoms prefer to locate near the center of a-ZnO NP, but Zn and O atoms nearly preserve their positions which is compatible with radial distribution function peaks. The orbital energies display a decrease in the energy gap from 3.592 to 3.546 eV while increasing Mg content. The LUMO level is also significantly shifted to higher energies. The results also reveal that the performance of pure a-ZnO NP can be enhanced with a subsequent increase in Mg content.
dc.identifier.doi10.1016/j.jnoncrysol.2021.120726
dc.identifier.issn0022-3093
dc.identifier.issn1873-4812
dc.identifier.scopus2-s2.0-85100649882
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jnoncrysol.2021.120726
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6630
dc.identifier.volume560
dc.identifier.wosWOS:000632241100005
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Non-Crystalline Solids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectZnO nanoparticle
dc.subjectAmorphous
dc.subjectSegregation phenomena
dc.subjectElectronic structure
dc.titleEffect of Mg content on electronic structure, optical and structural properties of amorphous ZnO nanoparticles: A DFTB study
dc.typeArticle

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