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DFT study of Se and Te doped SrTiO3 for enhanced visible-light driven phtocatalytic hydrogen production

  • Bentour, H.1
  • Boujnah, M.2
  • Houmad, M.1
  • El Yadari, M.1, 3
  • Benyoussef, A.1, 4, 5
  • El Kenz, A.1
  • 1 Mohammed V University of Rabat, Rabat, Morocco , Rabat (Morocco)
  • 2 National Autonomous University of Mexico, Mexico City, 04510, Mexico , Mexico City (Mexico)
  • 3 Moulay Ismail University, Meknes, Morocco , Meknes (Morocco)
  • 4 Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco , Rabat (Morocco)
  • 5 Hassan II Academy of Science and Technology, Rabat, Morocco , Rabat (Morocco)
Published Article
Optical and Quantum Electronics
Springer US
Publication Date
Sep 21, 2021
DOI: 10.1007/s11082-021-03214-1
Springer Nature
  • Article


The pure STiO3 has been experimentally demonstrated to catalyze H2 production using water splitting, but the reaction can only be driven by Ultraviolet (UV) radiation due to the large band gap of SrTiO3. This motivated us to search efficient strategy to tune its band gap, so that it can function in the visible region of the solar spectrum. In this study, the electronic, optical and photocatalytic properties of Se-doped, and Te-doped SrTiO3 has been investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). Our results reveal that the effect of doping can lead to band gap narrowing without introducing any isolated mid-gap states. This improves greatly the visible light activity of SrTiO3 and depresses the recombination of photogenerated electron–hole pairs. Furthermore, the locations of calculated band edges relative to the water reduction and oxidation levels for doped systems meet the water-splitting requirements. Consequently, our results show that the performance of SrTiO3 for hydrogen generation by photocatalytic water splitting is significantly enhanced with Se and Te doping. In particular, Te doping can enhance greatly the visible light photocatalytic activity of SrTiO3. We expect this study can provide a theoretical basis for a prospective experimental works.

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