Interplay between iridium doping and oxygen vacancies in ceria: Experimental and theoretical investigation of optical and electronic properties

Basit Öğe Kaydı
dc.authorid0000-0001-6193-0373
dc.contributor.authorAktas, Seda
dc.contributor.authorYildirim, Yucel
dc.contributor.authorPolat, Ozgur
dc.contributor.authorSobola, Dinara
dc.contributor.authorSen, Cengiz
dc.contributor.authorDemiroglu, Arsen
dc.contributor.authorCaglar, Mujdat
dc.date.accessioned2026-04-04T18:55:27Z
dc.date.available2026-04-04T18:55:27Z
dc.date.issued2025
dc.departmentİstanbul Bilgi Üniversitesi
dc.description.abstractCerium oxide (CeO2) films doped with iridium (Ir) were synthesized using a sol-gel spin-coating technique and systematically characterized by X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) to investigate changes in their optical and electronic properties. Complementary first-principles calculations based on the DFT + U + V approach were employed to elucidate the role of Ir doping and oxygen vacancies in CeO2's structural and electronic behavior. Theoretical and experimental findings show that Ir atoms preserve localized electronic states without significantly disturbing the surrounding charge distribution, even in the presence of oxygen vacancies. In contrast, oxygen vacancies strongly affect nearby Ce atoms, promoting their reduction to Ce3+ states while increasing the formation of additional vacancies. The combined effect of Ir doping and oxygen vacancies results in a reduced crystallite size, lattice expansion, and substantial band gap narrowing, thereby enhancing visible-light absorption and refractive index modulation. Photocatalytic activity in the UV region is diminished when Ir or oxygen vacancies are introduced individually; however, their combined presence improves performance at longer wavelengths within the visible spectrum. This study highlights how the interaction between Ir doping and oxygen vacancies can be used to tailor the redox and optical behavior of ceriabased systems, while also demonstrating the importance of accurate beyond-DFT modeling in describing correlated oxides.
dc.description.sponsorshipEskisehir Technical University Commission of Scientific Research Projects, Turkiye [22ADP278]
dc.description.sponsorshipThis work was supported by Eskisehir Technical University Commission of Scientific Research Projects, Turkiye under Grant No. 22ADP278. The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1016/j.ceramint.2025.05.192
dc.identifier.doi10.1016/j.ceramint.2025.05.192
dc.identifier.endpage34715
dc.identifier.issn0272-8842
dc.identifier.issn1873-3956
dc.identifier.issue21
dc.identifier.scopus2-s2.0-105005166590
dc.identifier.scopusqualityQ1
dc.identifier.startpage34695
dc.identifier.urihttps://doi.org/10.1016/j.ceramint.2025.05.192
dc.identifier.urihttps://hdl.handle.net/11411/10428
dc.identifier.volume51
dc.identifier.wosWOS:001545801700016
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofCeramics International
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260402
dc.snmzKA_Scopus_20260402
dc.subjectCeo2
dc.subjectSol-Gel
dc.subjectIr Doping
dc.subjectDft Plus U Plus V Approach
dc.subjectOptical Properties
dc.titleInterplay between iridium doping and oxygen vacancies in ceria: Experimental and theoretical investigation of optical and electronic properties
dc.typeArticle

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