TY - JOUR
T1 - Intrinsic Defects and H Doping in WO3
AU - Zhu, Jiajie
AU - Vasilopoulou, Maria
AU - Davazoglou, Dimitris
AU - Kennou, Stella
AU - Chroneos, Alexander
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2017/1/18
Y1 - 2017/1/18
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/622712
UR - http://www.nature.com/articles/srep40882
UR - http://www.scopus.com/inward/record.url?scp=85010060568&partnerID=8YFLogxK
U2 - 10.1038/srep40882
DO - 10.1038/srep40882
M3 - Article
C2 - 28098210
SN - 2045-2322
VL - 7
JO - Scientific Reports
JF - Scientific Reports
IS - 1
ER -