Possible n-type carrier sources in In 2O 3(ZnO) k

Haowei Peng*, Jung Hwan Song, E. Mitchell Hopper, Qimin Zhu, Thomas O Mason, Arthur J Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Scopus citations


Homologous compounds with the formula In 2O 3(ZnO) k, where k is an integer, have potential applications as transparent conducting oxides and high temperature thermoelectric materials. In this study, we focus on the defect properties. Using the k = 3 phase as a prototype, we calculate with the first-principles method the defect formation energies and transition levels of the most probable n-type carrier producers, which include oxygen vacancy (V O), indium antisite on zinc (In Zn), indium interstitial (In i), and zinc interstitial (Zn i). The site-preference of these defects has been explored by comparing the total energies of defects at different sites. Under the n-type environment, In Zn has a low formation energy and meanwhile a transition energy level close to the conduction band minimum (CBM); V O also has a lower formation energy, however a deep transition energy level in the band gap; the cation interstitials have high formation energies, although their defect transition energy levels are quite shallow. Besides, we find that V O and In Zn tend to form a defect complex when the two isolated defects take the nearest-neighboring atomic sites in the same ab-plane. We conclude that In Zn and its related defect-complex are the possible n-type carrier sources in In 2O 3(ZnO) k. Besides, we found that V O has a significant site-preference, which can modify the site-preference of In Zn by forming defect-complexes. This may lead to high anisotropy in relaxation time, and then the experimentally reported strong anisotropy in electrical conductivities in In 2O 3(ZnO) 5.

Original languageEnglish (US)
Pages (from-to)106-114
Number of pages9
JournalChemistry of Materials
Issue number1
StatePublished - Jan 10 2012


  • In O (ZnO)
  • first-principles
  • n-type defects

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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