Intrinsic Defects and H Doping in WO3

Handle URI:
http://hdl.handle.net/10754/622712
Title:
Intrinsic Defects and H Doping in WO3
Authors:
Zhu, Jiajie ( 0000-0002-1930-7884 ) ; Vasilopoulou, Maria; Davazoglou, Dimitris; Kennou, Stella; Chroneos, Alexander; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
WO3 is widely used as industrial catalyst. Intrinsic and/or extrinsic defects can tune the electronic properties and extend applications to gas sensors and optoelectonics. However, H doping is a challenge to WO3, the relevant mechanisms being hardly understood. In this context, we investigate intrinsic defects and H doping by density functional theory and experiments. Formation energies are calculated to determine the lowest energy defect states. O vacancies turn out to be stable in O-poor environment, in agreement with X-ray photoelectron spectroscopy, and O-H bond formation of H interstitial defects is predicted and confirmed by Fourier transform infrared spectroscopy.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Zhu J, Vasilopoulou M, Davazoglou D, Kennou S, Chroneos A, et al. (2017) Intrinsic Defects and H Doping in WO3. Scientific Reports 7: 40882. Available: http://dx.doi.org/10.1038/srep40882.
Publisher:
Springer Nature
Journal:
Scientific Reports
Issue Date:
18-Jan-2017
DOI:
10.1038/srep40882
Type:
Article
ISSN:
2045-2322
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://www.nature.com/articles/srep40882
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Jiajieen
dc.contributor.authorVasilopoulou, Mariaen
dc.contributor.authorDavazoglou, Dimitrisen
dc.contributor.authorKennou, Stellaen
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-01-22T10:45:41Z-
dc.date.available2017-01-22T10:45:41Z-
dc.date.issued2017-01-18en
dc.identifier.citationZhu J, Vasilopoulou M, Davazoglou D, Kennou S, Chroneos A, et al. (2017) Intrinsic Defects and H Doping in WO3. Scientific Reports 7: 40882. Available: http://dx.doi.org/10.1038/srep40882.en
dc.identifier.issn2045-2322en
dc.identifier.doi10.1038/srep40882en
dc.identifier.urihttp://hdl.handle.net/10754/622712-
dc.description.abstractWO3 is widely used as industrial catalyst. Intrinsic and/or extrinsic defects can tune the electronic properties and extend applications to gas sensors and optoelectonics. However, H doping is a challenge to WO3, the relevant mechanisms being hardly understood. In this context, we investigate intrinsic defects and H doping by density functional theory and experiments. Formation energies are calculated to determine the lowest energy defect states. O vacancies turn out to be stable in O-poor environment, in agreement with X-ray photoelectron spectroscopy, and O-H bond formation of H interstitial defects is predicted and confirmed by Fourier transform infrared spectroscopy.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherSpringer Natureen
dc.relation.urlhttp://www.nature.com/articles/srep40882en
dc.rightsThis work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleIntrinsic Defects and H Doping in WO3en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greeceen
dc.contributor.institutionDepartment of Chemical Engineering, University of Patras, 26504, Patras, Greeceen
dc.contributor.institutionDepartment of Materials, Imperial College, London, SW7 2AZ, United Kingdomen
dc.contributor.institutionFaculty of Engineering, Environment and Computing, Coventry Universidsaseet, Coventry CV1 5FB, United Kingdomen
kaust.authorZhu, Jiajieen
kaust.authorSchwingenschlögl, Udoen
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