Stable interstitial dopant–vacancy complexes in ZnO

Using ab initio calculations we have identified stable group V dopant-vacancy complexes in ZnO consisting of interstitial dopants surrounded by three V Zn (D I -3V Zn , with D=P, As, or Sb). In contradiction to previous reports, our calculations show that the acceptor level of group V dopant-vacancy complexes is too deep to be the shallow acceptor level identified experimentally as con-tributing to p -type conductivity in ZnO. The interstitial-vacancy complexes we have identified can be generalized to other compositions, dopants, and structures.