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Electronic transitions induced by short-range structural order in amorphous TiO2
Uppsala universitet.
Uppsala universitet.ORCID iD: 0000-0001-5192-0016
Uppsala universitet.
Uppsala universitet.ORCID iD: 0000-0002-8279-5163
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2016 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 94, no 16, p. 1-9, article id 165129Article in journal (Refereed) Published
Abstract [en]

Several promising applications of amorphous titanium dioxide, aTiO2, have appeared recently, but thecorrelation between electronic properties and atomic short-range structural order is poorly understood. Herein weshow that structural disorder yields local undercoordinated TiOx units which influence electronic hybridization ofTi-[4p] andTi-[3d] orbitals with a lowcrystal-field splitting [E(eg)-E(t2g) = 2.4 ± 0.3 eV]. The short-range orderand electronic properties of aTiO2 thin-film oxides are described through an integrated approach based on x-rayabsorptionexperiments and ab initio computational simulations where the energy splitting of the electronic levelsin the Ti-[4p-3d]manifold are analyzed. Structural disorder provides enough p-d orbitalmixing for the hybridizedelectronic transitions from the Ti-[1s] core level into the [Ti-t2g] and [Ti-eg] bands [1s → 4p-3d excitations],to be allowed. This yields an intense pre-edge structure in the Ti K-edge x-ray-absorption near-edge structurespectrum of aTiO2, which is consistent with the projected density of states on the photoabsorbing Ti atoms.

Place, publisher, year, edition, pages
2016. Vol. 94, no 16, p. 1-9, article id 165129
National Category
Condensed Matter Physics Engineering and Technology
Research subject
Engineering Science with specialization in Solid State Physics; Physics
Identifiers
URN: urn:nbn:se:kau:diva-80975DOI: 10.1103/PhysRevB.94.165129ISI: 000385628600004OAI: oai:DiVA.org:kau-80975DiVA, id: diva2:1478299
Funder
Swedish Research Council, I811Knut and Alice Wallenberg FoundationAvailable from: 2020-10-21 Created: 2020-10-21 Last updated: 2020-10-22Bibliographically approved

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Araujo, Moyses

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Araujo, MoysesNiklasson, Gunnar A.Edvinsson, Tomas
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