title: Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides.
abstract: Existing defect models for In(2)O(3) 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.
authors.affiliation: National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
authors.forename: Stephan
authors.initials: S
authors.lastname: Lany
authors.forename: Alex
authors.initials: A
authors.lastname: Zunger