Open AccessIntrinsic Defects and H Doping in WO3
Author(s) -
Jiajie Zhu,
Maria Vasilopoulou,
Dimitris Davazoglou,
Στέλλα Κέννου,
Alexander Chroneos,
Udo Schwingenschlögl
Publication year - 2017
Publication title -
scientific reports
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 213
ISSN - 2045-2322
DOI - 10.1038/srep40882
Subject(s) - doping , x ray photoelectron spectroscopy , context (archaeology) , density functional theory , fourier transform infrared spectroscopy , spectroscopy , materials science , chemical physics , infrared spectroscopy , condensed matter physics , chemistry , computational chemistry , nuclear magnetic resonance , optoelectronics , physics , optics , quantum mechanics , biology , paleontology , organic chemistry
WO 3 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 WO 3 , 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.