Using ab initio calculations, stable group-V dopant-vacancy complexes in ZnO were identified which consisted of interstitial dopants surrounded by three VZn (DI-3VZn with D = P, As or Sb). Contrary to previous reports, these calculations showed that the acceptor level of group-V dopant-vacancy complexes was too deep to be the shallow acceptor level identified experimentally as contributing to p-type conductivity in ZnO. The interstitial-vacancy complexes identified here could be generalized to other compositions, dopants, and structures.

Stable Interstitial Dopant-Vacancy Complexes in ZnO. Puchala, B., Morgan, D.: Physical Review B, 2012, 85[19], 195207