Intrinsic Defects and H Doping in WO3

Jiajie Zhu, Maria Vasilopoulou, Dimitris Davazoglou, Stella Kennou, Alexander Chroneos, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

77 Scopus citations


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.
Original languageEnglish (US)
JournalScientific Reports
Issue number1
StatePublished - Jan 18 2017


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