Abstract
Existing defect models for and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies , and validate our theoretical defect model against measured defect and carrier densities. We find that (i) intrinsic acceptors (“electron killers”) have a high explaining high -dopability, (ii) intrinsic donors (“electron producers”) have either a high or deep levels, and do not cause equilibrium-stable conductivity, (iii) the O vacancy has a low leading to O deficiency, and (iv) has a metastable shallow state, explaining the paradoxical coexistence of coloration and conductivity.
- Received 7 September 2006
DOI:https://doi.org/10.1103/PhysRevLett.98.045501
©2007 American Physical Society