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  4. Intrinsic Defects and H Doping in WO3.
 
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Intrinsic Defects and H Doping in WO3.
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Intrinsic Defects and H Doping in WO3.pdf (1.25 MB)
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Author(s)
Zhu, J
Vasilopoulou, M
Davazoglou, D
Kennou, S
Chroneos, A
more
Type
Journal Article
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.
Date Issued
2017-01-18
Date Acceptance
2016-12-12
Citation
Scientific Reports, 2017, 7
URI
http://hdl.handle.net/10044/1/53439
DOI
https://www.dx.doi.org/10.1038/srep40882
ISSN
2045-2322
Publisher
Nature Publishing Group
Journal / Book Title
Scientific Reports
Volume
7
Copyright Statement
This 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/
© The Author(s) 2017
License URL
http://creativecommons.org/licenses/by/4.0/
Identifier
PII: srep40882
Publication Status
Published online
Article Number
40882
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