Defect formation in chlorine-doped zinc oxide

First-principles pseudopotential calculations have been performed to investigate the chorine-doped zinc oxide. From the calculated results, it is concluded that the ClO is energetically favorable and easy to form under the O-poor condition. Therefore, Cl-doping is an effective method to eliminate the oxygen vacancy in ZnO during the growth. However, the corresponding energy levels of ClO and Cli in band gap are rather deep so that they cannot play a role of donor or acceptor.