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dc.contributor.authorInzani, Katherine
dc.contributor.authorNematollahi, Mohammadreza
dc.contributor.authorVullum-Bruer, Fride
dc.contributor.authorGrande, Tor
dc.contributor.authorReenaas, Turid Worren
dc.contributor.authorSelbach, Sverre Magnus
dc.date.accessioned2017-09-05T07:52:15Z
dc.date.available2017-09-05T07:52:15Z
dc.date.created2017-08-07T21:57:39Z
dc.date.issued2017
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP. 2017, 19 (13), 9232-9245.nb_NO
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11250/2453133
dc.description.abstractThe electronic properties of MoO3 and reduced molybdenum oxide phases are studied by density functional theory (DFT) alongside characterization of mixed phase MoOx films. Molybdenum oxide is utilized in compositions ranging from MoO3 to MoO2 with several intermediary phases. With increasing degree of reduction, the lattice collapses and the layered MoO3 structure is lost. This affects the electronic and optical properties, which range from the wide band gap semiconductor MoO3 to metallic MoO2. DFT is used to determine the stability of the most relevant molybdenum oxide phases, in comparison to oxygen vacancies in the layered MoO3 lattice. The non-layered phases are more stable than the layered MoO3 structure for all oxygen stoichiometries of MoOx studied where 2 ≤ x < 3. Reduction and lattice collapse leads to strong changes in the electronic density of states, especially the filling of the Mo 4d states. The DFT predictions are compared to experimental studies of molybdenum oxide films within the same range of oxygen stoichiometries. We find that whilst MoO2 is easily distinguished from MoO3, intermediate phases and phase mixtures have similar electronic structures. The effect of the different band structures is seen in the electrical conductivity and optical transmittance of the films. Insight into the oxide phase stability ranges and mixtures is not only important for understanding molybdenum oxide films for optoelectronic applications, but is also relevant to other transition metal oxides, such as WO3, which exist in analogous forms.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.titleElectronic properties of reduced molybdenum oxidesnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber9232-9245nb_NO
dc.source.volume19nb_NO
dc.source.journalPhysical Chemistry, Chemical Physics - PCCPnb_NO
dc.source.issue13nb_NO
dc.identifier.doi10.1039/c7cp00644f
dc.identifier.cristin1484696
dc.relation.projectNotur/NorStore: NN9264Knb_NO
dc.description.localcode©TheRoyal Society of Chemistry 2017. This is the authors' accepted and refereed manuscript to the article. Locked until 13 Mar 2018 due to copyright restrictions.nb_NO
cristin.unitcode194,66,35,0
cristin.unitcode194,66,20,0
cristin.unitnameInstitutt for materialteknologi
cristin.unitnameInstitutt for fysikk
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode2


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