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Effects of bipolarons on oxidation states, and the electronic and optical properties of W18O49
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures.ORCID iD: 0000-0001-6417-5844
2021 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 23, no 45, p. 25824-25829Article in journal (Refereed) Published
Abstract [en]

W18O49 has been studied by means of ab initio techniques in the framework of the density functional theory using the onsite Hubbard-U correction applied to the W-d states as well as using the hybrid potential. The existence of bipolarons is found to be an intrinsic feature of this oxide resulting in the presence of different oxidation states of W atoms (W6+ and W5+) and in the co-existence of localized and delocalized electrons. We also discuss possible switching from the W6+ to W5+ and from the W5+ to W4+ oxidation states in the presence of an O vacancy. It appears that O vacancy formation does not cause any additional charge localization at W sites but solely contributes to delocalized electrons. The calculated absorption and reflection coefficients manifest a transparency window in the visible region. At the same time, sizable absorption, occurring due to the presence of free carriers, is detected in the far and mid infrared regions. Additionally, in the near infrared region we confirm and explain an experimentally observed shielding effect originating from transitions involving the localized bipolaronic states. 

Place, publisher, year, edition, pages
Royal Society of Chemistry (RSC) , 2021. Vol. 23, no 45, p. 25824-25829
Keywords [en]
Density functional theory, Infrared devices, Oxidation, Ab initio techniques, Bipolarons, Co-existence, Delocalized electron, Density-functional-theory, Electronic and optical properties, Hubbard, Intrinsic features, O vacancies, Oxidation state, Optical properties
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-313844DOI: 10.1039/d1cp02634hISI: 000717114700001PubMedID: 34762081Scopus ID: 2-s2.0-85120459169OAI: oai:DiVA.org:kth-313844DiVA, id: diva2:1668504
Note

QC 20220613

Available from: 2022-06-13 Created: 2022-06-13 Last updated: 2022-06-25Bibliographically approved

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Skorodumova, Natalia

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