Influence of temperature dependence and Li substitution on the electronic structure of delafossite CuFeO2 and CuFeS2 semiconductors

Basit Öğe Kaydı
dc.authoridOzkendir, Osman Murat/0000-0002-0810-9938
dc.contributor.authorOzkendir, O. M.
dc.date.accessioned2025-03-17T12:26:02Z
dc.date.available2025-03-17T12:26:02Z
dc.date.issued2021
dc.departmentTarsus Üniversitesi
dc.description.abstractThe electronic structure properties of the delafossite CuFeO2 and Chalcopyrite CuFeS2 semiconductors were stud-ied by XAFS technique theoretically. Calculations were performed with the XAFS code FEFF 8.20 under increasing temperature conditions for 300 K, 350 K, 450 K, 500 K, and for 20% Li substitution at room temperature. High stability in the electronic structure of both materials addressed was observed as a result of the hybridized states built with the contribution of the overlapped outer shell electrons and levels of the neighboring atoms, i.e., Cu, Fe, O or S. The hybridized levels were determined as supporting the stability of the molecular bands via rich quantum symmetries. For the second step of the studies, 20% Li substitution in copper coordination was pro-cessed to probe the response of the materials to substitution mechanisms. In the CuFeO2 semiconductors, 0.5 eV shift was observed with the Li substitution at the Fe K-edge absorption spectra which caused a loose in the Li-O bonds as a result of the weaker electronegativity which increased the strength of the Fe-O bonds.
dc.identifier.doi10.1016/j.mtla.2020.100965
dc.identifier.issn2589-1529
dc.identifier.scopus2-s2.0-85097347576
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.mtla.2020.100965
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2003
dc.identifier.volume15
dc.identifier.wosWOS:000636281000008
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorOzkendir, O. M.
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofMaterialia
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectDelafossite
dc.subjectTransition metals
dc.subjectOxides
dc.subjectMagnetic semiconductors
dc.subjectAbsorption spectroscopy
dc.titleInfluence of temperature dependence and Li substitution on the electronic structure of delafossite CuFeO2 and CuFeS2 semiconductors
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu