Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides

Stephan Lany, Alex Zunger

Research output: Contribution to journalArticlepeer-review

591 Scopus Citations


Existing defect models for In2O3 and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies ΔH, and validate our theoretical defect model against measured defect and carrier densities. We find that (i) intrinsic acceptors ("electron killers") have a high ΔH explaining high n-dopability, (ii) intrinsic donors ("electron producers") have either a high ΔH or deep levels, and do not cause equilibrium-stable conductivity, (iii) the O vacancy VO has a low ΔH leading to O deficiency, and (iv) VO has a metastable shallow state, explaining the paradoxical coexistence of coloration and conductivity.

Original languageAmerican English
Article number045501
Number of pages4
JournalPhysical Review Letters
Issue number4
StatePublished - 2007

NREL Publication Number

  • NREL/JA-590-40913


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