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Chin. Phys. B, 2021, Vol. 30(2): 026301    DOI: 10.1088/1674-1056/abc0db

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Jia Shi(史佳), Lei Wang(王蕾)†, and Qiang Gu(顾强)‡
1 Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
Abstract  Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application, C-doping or oxygen vacancy (Vo) as a single defect in ZnO still has limitations for photocatalytic activity. Meanwhile, the influence of co-existence of various defects in ZnO still lacks sufficient studies. Therefore, we investigate the photocatalytic properties of ZnOxC0.0625 (x = 0.9375, 0.875, 0.8125), confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO. To clarify the underlying mechanism of co-existence of various defects in ZnO, we perform systematically the electronic properties calculations using density functional theory. It is found that the co-effect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO. Moreover, the impact of the effective masses of ZnOxC0.0625 (x = 0.9375, 0.875, 0.8125) is also taken into account. In comparison with heavy Vo concentrations, the light Vo concentration (x=0.875) as the optimal component together with C-doping in ZnO, can significantly improve the visible-light absorption and benefit photocatalytic activity.
Keywords:  first-principles theory      electron density of states and band structure of crystalline solids      III-V and II-VI semiconductors  
Received:  19 June 2020      Revised:  06 October 2020      Accepted manuscript online:  14 October 2020
PACS: (First-principles theory)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
  61.72.uj (III-V and II-VI semiconductors)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11874038) and the State Key Laboratory of Advanced Metallurgy Foundation in China (Grant No. KF19-03).
Corresponding Authors:  Corresponding author. E-mail: Corresponding author. E-mail:   

Cite this article: 

Jia Shi(史佳), Lei Wang(王蕾), and Qiang Gu(顾强) First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst 2021 Chin. Phys. B 30 026301

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