Citation: HE Jing-Fang, WU Yi, SHI Ru-Qian, ZHOU Peng-Li, ZHENG Shu-Ka. First-Principles Calculation on the Conductivity and Optical Transmittance of ZnO Codoped with Ga-F[J]. Chinese Journal of Inorganic Chemistry, ;2015, (1): 15-22. doi: 10.11862/CJIC.2015.001 shu

First-Principles Calculation on the Conductivity and Optical Transmittance of ZnO Codoped with Ga-F

HE Jing-Fang ^1,2 ,
WU Yi ¹ ,
SHI Ru-Qian ¹ ,
ZHOU Peng-Li ^1,2 ,
ZHENG Shu-Ka ^1,,

1.
1. Research Center for Computational Materials & Device Simulations, College of Electronic and Informational Engineering, Hebei University, Baoding, Hebei 071002, China;
2.
2. School of Telecommunications Engineering, Xidian University, Xi'an 710071, China

Corresponding author: ZHENG Shu-Ka,
Received Date: 14 April 2014
Available Online: 2 September 2014
Fund Project: 国家自然科学基金(No.61306098) (No.61306098)国家留学基金(No.2014-3012) (No.2014-3012)河北大学大学生创新创业训练计划(No.2014038)资助项目. (No.2014038)

The related properties of intrinsic, Ga-, F-doped and Ga-Fcodoped ZnO are calculated after making geometry optimization using first principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The results show that every doped ZnO has its own advantages and disadvantages, so there is different doping scheme according to specific requirement. The lattice distortion in Ga doped ZnO is smaller than Fdoped ZnO. And Ga doped ZnO has more stable structure than Fdoped ZnO, since Ga atoms are more likely to enter the ZnO lattice than Fatoms under the same environment. Doping Ga and Fimproves the conductivity of ZnO. Compared with intrinsic ZnO, the carrier concentration of doped ZnO is increased by three orders of magnitude. And doping Ga can produce more carriers than doping Fin the same concentration. Ga-Fcodoped ZnO reaches a compromise between merits and demerits of these properties above in Ga-doped and F-doped ZnO. In addition, the optical absorptions of doped ZnO generate a blue shift. The optical transmittance of Ga-Fcodoped ZnO is the biggest in ultraviolet region, and it is higher than 90% in 280~380 nm range.
- ZnO;first-principles;carrier concentration;optical properties;optical transmittance
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