title: Intrinsic Defects and H Doping in WO3.
abstract: WO3is 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.
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Jiajie
authors.initials: J
authors.lastname: Zhu
authors.affiliation: Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greece.
authors.forename: Maria
authors.initials: M
authors.lastname: Vasilopoulou
authors.affiliation: Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greece.
authors.forename: Dimitris
authors.initials: D
authors.lastname: Davazoglou
authors.affiliation: Department of Chemical Engineering, University of Patras, 26504, Patras, Greece.
authors.forename: Stella
authors.initials: S
authors.lastname: Kennou
authors.affiliation: Department of Materials, Imperial College, London, SW7 2AZ, United Kingdom.|Faculty of Engineering, Environment and Computing, Coventry Universidsaseet, Coventry CV1 5FB, United Kingdom.
authors.forename: Alexander
authors.initials: A
authors.lastname: Chroneos
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl