Characterization and optical properties of mechanochemically synthesized molybdenum-doped rutile nanoparticles and their electronic structure studies by density functional theory

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dc.authoridAli Zarrabi / 0000-0003-0391-1769en_US
dc.authorscopusidAli Zarrabi / 23483174100
dc.authorwosidAli Zarrabi / U-2602-2019
dc.contributor.authorMaleki-Ghaleh, H.
dc.contributor.authorShakeri, M.S.
dc.contributor.authorDargahi, Z.
dc.contributor.authorKavanlouei, M.
dc.contributor.authorKaveh Garabagh, H.
dc.contributor.authorMoradpur-Tari, E.
dc.contributor.authorYourdkhani, A.
dc.contributor.authorFallah, A.
dc.contributor.authorZarrabi, A.
dc.contributor.authorKoc, B.
dc.contributor.authorSiadati, M.H.
dc.date.accessioned2022-03-09T09:10:07Z
dc.date.available2022-03-09T09:10:07Z
dc.date.issued2022en_US
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Biyomedikal Mühendisliği Bölümüen_US
dc.description.abstractThe optical and electronic properties of molybdenum (Mo) doped rutile TiO2 prepared by the mechanochemical method were studied both experimentally and using density functional theory (DFT). The synthesized nanoparticles were characterized by XRD, TEM, EDS-MAP, and XPS. The XRD results showed the successful incorporation of Mo in the rutile crystal lattice. High-resolution TEM images illustrated a decreasing trend in the (110) d-spacing for samples doped up to 3 at%. The shift toward higher binding energies in the XPS spectra was due to the higher oxidization tendencies of Mo5+ and Mo6+ substituted in Ti4+ sites. The optical behavior of samples was examined by UV–Vis and photoluminescence spectroscopy. The bandgap energy value of rutile was reduced from 3.0 eV to 2.4 eV by 2 at% Mo doping. The DFT calculations showed a reduction of bandgap energy value of rutile to 2.35 eV with 2 at% Mo, which is in harmony with the experimental results. The creation of energy states below the conduction band because of Mo doping was identified as the reason for reducing the bandgap energy and photoluminescence emission of rutile. © 2022 Elsevier Ltden_US
dc.identifier.citationMaleki-Ghaleh, H., Shakeri, M. S., Dargahi, Z., Kavanlouei, M., Kaveh Garabagh, H., Moradpur-Tari, E., . . . Siadati, M. H. (2022). Characterization and optical properties of mechanochemically synthesized molybdenum-doped rutile nanoparticles and their electronic structure studies by density functional theory. Materials Today Chemistry, 24 doi:10.1016/j.mtchem.2022.100820en_US
dc.identifier.doi10.1016/j.mtchem.2022.100820en_US
dc.identifier.issn2468-5194en_US
dc.identifier.scopus2-s2.0-85125533328en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.mtchem.2022.100820
dc.identifier.urihttps://hdl.handle.net/20.500.12713/2540
dc.identifier.volume24en_US
dc.identifier.wosWOS:000765504500008en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorZarrabi, Ali
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMaterials Today Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFT Simulationen_US
dc.subjectElectronic Band Structureen_US
dc.subjectMechanochemical Synthesisen_US
dc.subjectMolybdenum Dopingen_US
dc.subjectOptical Propertiesen_US
dc.subjectRutile TiO2en_US
dc.titleCharacterization and optical properties of mechanochemically synthesized molybdenum-doped rutile nanoparticles and their electronic structure studies by density functional theoryen_US
dc.typeArticleen_US

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