Journal
PHYSICAL REVIEW LETTERS
Volume 98, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.98.045501
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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 Delta H, and validate our theoretical defect model against measured defect and carrier densities. We find that (i) intrinsic acceptors (electron killers) have a high Delta H explaining high n-dopability, (ii) intrinsic donors (electron producers) have either a high Delta H or deep levels, and do not cause equilibrium-stable conductivity, (iii) the O vacancy V-O has a low Delta H leading to O deficiency, and (iv) V-O has a metastable shallow state, explaining the paradoxical coexistence of coloration and conductivity.
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