Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO
The doping response of the prototypical transparent oxides NiO (p-type), ZnO (n-type), and MgO (insulating) is caused by spontaneous formation of compensating centers, leading to Fermi-level pinning at critical Fermi energies. We study the doping principles in these oxides by first-principles calculations of carrier-producing or -compensating defects and of the natural band offsets, and identify the dopability trends with the ionization potentials and electron affinities of the oxides. We find that the room-temperature free-hole density of cation-deficient NiO is limited by a too large ionization energy of the Ni vacancy, but it can be strongly increased by extrinsic dopants with shallower acceptor levels.
- Research Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC36-99GO10337
- OSTI ID:
- 939293
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 24, 2007 Vol. 75
- Country of Publication:
- United States
- Language:
- English
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