Nonstoichiometry and Hole Doping in NiO

Jorge Osorio-Guillén, Stephan Lany, Alex Zunger

Research output: Contribution to conferencePaperpeer-review

32 Scopus Citations


We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li.

Original languageAmerican English
Number of pages2
StatePublished - 2009
Event29th International Conference on Physics of Semiconductors, ICPS 29 - Rio de Janeiro, Brazil
Duration: 27 Jul 20081 Aug 2008


Conference29th International Conference on Physics of Semiconductors, ICPS 29
CityRio de Janeiro

NREL Publication Number

  • NREL/CP-590-49097


  • Defect levels
  • Formation energies
  • Hole doping
  • Intrinsic defects
  • Nickel oxide


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