Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO

Stephan Lany, Jorge Osorio-Guillén, Alex Zunger

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221 Scopus Citations

Abstract

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.

Original languageAmerican English
Article number241203
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number24
DOIs
StatePublished - 14 Jun 2007

NREL Publication Number

  • NREL/JA-590-41376

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