Enhanced photoelectrochemical activity for Cu and Ti doped hematite: The first principles calculations

  • Meng X
  • Qin G
  • Li S
 et al. 
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To improve photoelectrochemical PEC activity of hematite, the modification of energy band by doping 3d transition metal ions Cu and Ti into -Fe2O3 were studied via the first-principles calculations with density function theory DFT+U method. The results show that the band gap of hematite is 2.1 eV and n-type dopant Ti improves the electric conductivity, confirmed by recent experiments. The p-type dopant Cu enhances the utilization ratio of solar energy, shifts both valance, and conduction band edges to a higher energy level, satisfying hydrogen production in the visible light driven PEC water splitting without voltage bias.

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  • Song LINortheastern University

  • X. Y. Meng

  • G. W. Qin

  • X. H. Wen

  • Y. P. Ren

  • W. L. Pei

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