Theoretical Study of the Effect of (F, Li) Codoping on P-Type Tendency in ZnO
Based on the first-principle calculations, we present a study for p-type ZnO doping. The calculated results show that (F, Li) codoping can suppress the formation of interstitial Li because the formation energy of FO-LiZn is lower than that of FO-Lii under O-rich condition. However, it is also found that FO-LiZn codoping could not realize p-type ZnO because FO-LiZn forms a fully passive complex. Interestingly, we further find FO-2LiZn is a stable acceptor that has lower formation energy and shallower transition level under O-rich condition. We expect this study might be helpful for synthesizing good p-type ZnO by controlling (F, Li) codoping.
Zhengyi Jiang, Shanqing Li, Jianmin Zeng, Xiaoping Liao and Daoguo Yang
Z. H. Xiong et al., "Theoretical Study of the Effect of (F, Li) Codoping on P-Type Tendency in ZnO", Advanced Materials Research, Vols. 189-193, pp. 1660-1663, 2011