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Title:
n-type doping of oxides by hydrogen
Authors:
Kilic, Cetin; Zunger, Alex
Affiliation:
AA(National Renewable Energy Laboratory, Golden), AB(National Renewable Energy Laboratory, Golden)
Publication:
Applied Physics Letters, vol. 81, iss. no. 1, p. 73-75 (ApPhL Homepage)
Publication Date:
07/2002
Category:
Solid-State Physics
Origin:
STI
NASA/STI Keywords:
Conduction Bands, Crystal Defects, Electron Affinity, Electronic Structure, Hydrogen, Impurities, Interstitials
PACS Keywords:
Other nonmetals, Point defects and defect clusters, Total energy and cohesive energy calculations
Comment:
NASA/STI Accession number: 20020056077
DOI:
10.1063/1.1482783
Bibliographic Code:
2002ApPhL..81...73K

Abstract

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 3.0plus-or-minus0.4 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 affinity>3.0plus-or-minus0.4 eV) will become conductive once hydrogen is incorporated into the lattice, without reducing the host. Conversely, materials such as BaO, NiO, SrO, HfO2, and Al2O3, whose CBM lie above this level (i.e., electron affinity<3.0plus-or-minus0.4 eV) will remain nonconductive since hydrogen forms a deep impurity.
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