n-type doping of oxides by hydrogen

  title={n-type doping of oxides by hydrogen},
  author={Çetin Kılıç and Alex Zunger},
  journal={Applied Physics Letters},
First-principles total-energy calculations suggest that interstitial hydrogen impurity forms a shallow donor in SnO2, CdO, and ZnO, but a deep donor in MgO. We generalize this result to other oxides by recognizing that there exist a “hydrogen pinning level” at about 3.0±0.4 eV below vacuum. Materials such as Ag2O, HgO, CuO, PbO, PtO, IrO2, RuO2, PbO2, TiO2, WO3, Bi2O3, Cr2O3, Fe2O3, Sb2O3, Nb2O5, Ta2O5, FeTiO3, and PbTiO3, whose conduction band minimum (CBM) lie below this level (i.e., electron… 

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  • ParkChadi
  • Physics, Materials Science
    Physical review letters
  • 2000
The electronic and atomic structure of interstitial hydrogen impurities in PbTiO3 are investigated and their effect on ferroelectric polarization through first-principles total-energy calculations reveals an inverted U-shaped relationship between H and O.