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Cite this article as: Liu Chun-Jing,Zhang Peng-Cheng,Zhang Guang-Ming. The electronic structure and optical properties of Cu-Fe codoped ZnO based on first-principles [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 134 (in Chinese)
The electronic structure and optical properties of Cu-Fe codoped ZnO based on first-principles
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Key Words   ZnO  Co doping  electronic structure  optical properties
Author NameAffiliationE-mail
Liu Chun-Jing 湖北医药学院  
Zhang Peng-Cheng 湖北医药学院  
Zhang Guang-Ming Hubei University of Medicine 3103846303@qq.com 
    By using the first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory,we calculated the electronic structures and optical properties of intrinsic ZnO, Cu doped, Fe doped and Cu-Fe co-doped ZnO compounds. The results show that the Cu doped ZnO is P type doping,and Fe doped ZnO is N type doping. In the case of single doping, Cu-3d and Fe-3d state electrons increase the carrier concentration of ZnO and improve the conductivity of ZnO because of the formation of impurity levels in the forbidden band. The ZnO semiconductor enters the degenerate state and exhibits metallic properties in the case of Cu-Fe co-doped. The imaginary part of ZnO dielectric function changes mainly in the low energy region, the absorption coefficient and reflectance curve of the spectrum are red-shifted after doping.Among them, intrinsic ZnO has better transmittance to the solar spectrum, Fe single-doped and Cu-Fe co-doped ZnO have similar absorption effect to the visible spectrum, while Fe single-doped ZnO has lower spectral transmittance to the near-ultraviolet region, which is suitable for preparing anti-ultraviolet films.

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