First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO

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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.

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Periodical:

Advanced Materials Research (Volumes 295-297)

Edited by:

Pengcheng Wang, Liqun Ai, Yungang Li, Xiaoming Sang and Jinglong Bu

Pages:

1319-1321

Citation:

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

Online since:

July 2011

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$38.00

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