Based on the first-principles calculations with density functional theory, the formation energy and electronic structure of (F,Li) co-doping ZnO was investigated, where the configurations including related defects for the ratio of 1:1 of (F,Li) co-doping ZnO, and the ratio of 1:2 of (F,Li) co-doping ZnO were studied. The calculated results showed that the formation energy of Fo-LiZn was lower than that of Fo-Lii when the Fermi level approaches the valence band under the O-rich condition, which indicates that the (F,Li) co-doping could suppress the

Li interstitial. Furthermore, it was found the formation energy of Fo-2LiZn reduced more dramatically than that of Fo-LiZn. Moreover, the ionization energy of Fo-2LiZn was also lower than that of Fo-LiZn. It was found, for Fo-2LiZn complex, an occupied state at the top of valence band was formed, meaning that the presence of F, not only enhances the acceptor concentration, but also leads to shallower acceptor level. Therefore, the conclusion was drawn that the presence of F atoms could suppress the formation of interstitial Li, and Fo-2LiZn may form good p-type tendency in ZnO. The results were in good agreement with experiment results.

Suppression of the Formation of Interstitial Li through (F, Li) Codoping ZnO. Chen, L., Xiong, Z., Wan, Q., Li, D.: Journal of Physics - Conference Series, 2011, 276[1], 012158