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The GGA+U method studied the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO

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Abstract

We used the CASTEP program with a GGA+U method to study the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO. The calculated enthalpies show that Cu inclines stay near V. The formation energy shows Cu and V codoping is easy to form in an oxygen atmosphere. Vanadium introduces an impurity band level and Cu widen the level. The relation between the band and density of states (DOS) has been discussed. The calculated absorption coefficient (α(ω)) shifts to lower energy (red shift). The absorption coefficient also has a broad increased peak in the green energy region (around 530 nm). We also calculated the other optical constants of Cu and V codoped ZnO. The relation between the optical properties and DOS has been discussed. Our calculations not only can explain the experiment and but also clarify the mechanism and role of Cu on the optical properties of V-doped ZnO. Our study provides a reference and method for improving codoping content and absorption in the visible region of V-doped ZnO. We also provide a reference in designing optical devices base on V-doped ZnO.

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Acknowledgements

The Project was supported by the National Natural Science Foundation of China (41402034 and 41474067), China Postdoctoral Science Foundation (2016M600622) and the Fundamental Research Funds for the Central Universities, China University of Geosciences (Wuhan) (CUGL150418).

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Authors and Affiliations

  1. School of Mathematics and Physics, China University of Geosciences (Wuhan), Lumo Road, Wuhan, 430074, People’s Republic of China

    Yurun Miao, Kaihua He & Qingbo Wang

  2. College of Mechanical and Electrical Engineering, Nanyang Normal University, Nanyang, 473061, People’s Republic of China

    Hongjuan Wang & Huayang Li

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  1. Yurun Miao
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  2. Hongjuan Wang
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  3. Huayang Li
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  4. Kaihua He
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  5. Qingbo Wang
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Correspondence to Qingbo Wang.

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Miao, Y., Wang, H., Li, H. et al. The GGA+U method studied the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO. Opt Quant Electron 49, 286 (2017). https://doi.org/10.1007/s11082-017-1128-y

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