First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO
The formation energy and electronic structures of Fluorine-doped ZnO have been calculated by the first principles. The calculated results show that Fi, which is easier to form under O-rich conditions, is helpful to achieve p-type ZnO. The main contribution of accept level are the hybridization between F(2p)，O (2p) and Zn(3d) states which are near the top of the valence band.
Pengcheng Wang, Liqun Ai, Yungang Li, Xiaoming Sang and Jinglong Bu
Q. X. Wan et al., "First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO", Advanced Materials Research, Vols. 295-297, pp. 1319-1321, 2011