| Cite this article as: Zhang Hai-Feng,Zhao Jin-Zhong,Yi Si-Jing,Lu Shi-Xiang. Theoretical study on the effects of Cu doping and defect coexistence to ZnO photocatalysis [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021004 (in Chinese) |
| Theoretical study on the effects of Cu doping and defect coexistence to ZnO photocatalysis |
| Hits 235 Download times 292 Received:July 17, 2023 Revised:July 30, 2023 |
| View Full Text View/Add Comment Download reader |
| DOI
10.19855/j.1000-0364.2025.021004 |
| Key Words
ZnO Cu doping Defect coexistence Density functional theory Photocatalysis |
|
|
| Abstract
|
| The effects of Cu doping and defect coexistence on the photocatalytic properties of ZnO are studied by density functional theory. Both O-rich and O-poor doping conditions are considered. The results show that O-rich condition is beneficial to Cu doping, while O-poor condition has an inhibitory effect. When Cu doping concentration is lower, the main doping mode is CuZn under the two conditions. When the concentration is higher, CuZn-CuZn is main doping mode under O-rich condition, and both CuZn-CuZn and CuZn-Cui may appear under O-poor condition. Under O-rich condition, Cu doping can promote the generation of VZn and Oi defects, these defects tend to be closest to Cu atoms. Cu doping effectively reduces the band gap of ZnO, and with the increase of doping concentration, the band gap will continue to decrease. The coexistence of VZn, VO and Oi defects increases the band gap of the models. Cu doping and the coexistence of VZn, VO, Oi defects make the models respond to visible light, which expands the absorption range of ZnO to sunlight. For Cu doping models, CuZn-CuZn is a favorable photocatalytic model under O-rich conditions. For defect coexistence models, CuZn-CuZn-VZn is a favorable photocatalytic model under O-rich condition, and then followed by CuZn-VZn and CuZn-Oi. CuZn-VO is a favorable photocatalytic model under O-poor conditions. |
|
|
|
|
|
|
