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@ARTICLE{Hufnagel:852485,
      author       = {Hufnagel, Alexander G. and Hajiyani, Hamidreza and Zhang,
                      Siyuan and Li, Tong and Kasian, Olga and Gault, Baptiste and
                      Breitbach, Benjamin and Bein, Thomas and
                      Fattakhova-Rohlfing, Dina and Scheu, Christina and
                      Pentcheva, Rossitza},
      title        = {{W}hy {T}in-{D}oping {E}nhances the {E}fficiency of
                      {H}ematite {P}hotoanodes for {W}ater {S}plitting-{T}he
                      {F}ull {P}icture},
      journal      = {Advanced functional materials},
      volume       = {28},
      number       = {52},
      issn         = {1616-301X},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2018-05416},
      pages        = {1804472 -},
      year         = {2018},
      abstract     = {The beneficial effects of Sn(IV) as a dopant in ultrathin
                      hematite (α‐Fe2O3) photoanodes for water oxidation are
                      examined. Different Sn concentration profiles are prepared
                      by alternating atomic layer deposition of Fe2O3 and SnO x .
                      Combined data from spectrophotometry and
                      intensity‐modulated photocurrent spectroscopy yields the
                      individual process efficiencies for light harvesting, charge
                      separation, and charge transfer. The best performing
                      photoanodes are Sn‐doped both on the surface and in the
                      subsurface region and benefit from enhanced charge
                      separation and transfer. Sn‐doping throughout the bulk of
                      the hematite photoanode causes segregation at the grain
                      boundaries and hence a lower overall efficiency. Fe2O3
                      (0001) and terminations, shown to be dominant by
                      microstructural analysis, are investigated by density
                      functional theory (DFT) calculations. The energetics of
                      surface intermediates during the oxygen evolution reaction
                      (OER) reveal that while Sn‐doping decreases the
                      overpotential on the (0001) surface, the Fe2O3 orientation
                      shows one of the lowest overpotentials reported for hematite
                      so far. Electronic structure calculations demonstrate that
                      Sn‐doping on the surface also enhances the charge transfer
                      efficiency by elimination of surface hole trap states
                      (passivation) and that subsurface Sn‐doping introduces a
                      gradient of the band edges that reinforces the band bending
                      at the semiconductor/electrolyte interface and thus boosts
                      charge separation.},
      cin          = {IEK-1},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IEK-1-20101013},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000456422500005},
      doi          = {10.1002/adfm.201804472},
      url          = {https://juser.fz-juelich.de/record/852485},
}