会议专题

Suppression of the formation of interstitial Li through (F, Li) codoping ZnO

Based on the first-principles calculations with density functional theory, the formation energy and electronic structure of (F, Li) codoping ZnO has been investigated, where the configurations including related defects for the ratio of 1:1 of (F, Li) codoping ZnO, and the ratio of 1:2 of (F, Li) codoping ZnO are studied. The calculated results show that the formation energy of Fo-Lizn is lower than that of Fo-Li, when the Fermi level approaches the valence band under the O-rich condition, which indicates that the (F, Li) codoping can suppress the Li interstitial. Furthermore, it is found the formation energy of Fo-2Lizn reduces more dramatically than that ofFo-2Lizn. Moreover, the ionization energy of Fo-2Lizn is also lower than that of Fo-Lizn. It is found, for Fo-2Lizn complex, an occupied state at the top of valence band is formed, meaning that the presence of F, not only enhances the acceptor concentration, but also leads to shallower acceptor level. Therefore, we draw a conclusion that the presence of F atom could suppress the formation of interstitial Li, and Fo-2Lizn may form good p-type tendency in ZnO. Our results are in good agreement with the experiment results.

Lanli Chen Zhihua Xiong Qixin Wan Dongmei Li

Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science & Technology Normal University, Nanchang 330013, China

国际会议

3rd International Photonics & OptoElectronics Meetings(第三届国际光子与光电子学会议 POEM 2010)

武汉

英文

1-7

2010-11-03(万方平台首次上网日期,不代表论文的发表时间)