| 引用本文格式: 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., 2025, 42(2): 021004 (in Chinese) 张海峰,赵晋忠,伊思静,卢士香. Cu掺杂及缺陷共存对ZnO光催化影响的理论研究 [J]. 原子与分子物理学报, 2025, 42(2): 021004] |
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| Cu掺杂及缺陷共存对ZnO光催化影响的理论研究 |
| Theoretical study on the effects of Cu doping and defect coexistence to ZnO photocatalysis |
| 摘要点击 233 全文点击 285 投稿时间：2023-07-17 修订日期：2023-07-30 |
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| DOI编号
10.19855/j.1000-0364.2025.021004 |
| 中文关键词
ZnO Cu掺杂 缺陷共存 密度泛函理论 光催化 |
| 英文关键词
ZnO Cu doping Defect coexistence Density functional theory Photocatalysis |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 采用密度泛函理论研究了Cu掺杂及缺陷共存对ZnO光催化性能的影响. 计算时考虑了富O和贫O两种掺杂条件. 研究结果表明富O条件有利于Cu的掺杂，贫O条件则产生抑制作用. 当Cu掺杂浓度较低时，不论在何种掺杂条件下，Cu的主要掺杂方式均为CuZn型. 当Cu掺杂浓度较高时，富O条件下以CuZn-CuZn型掺杂方式为主，贫O条件下CuZn-CuZn和CuZn-Cui这两种掺杂方式都有可能出现. 富O条件下Cu掺杂会促进VZn和Oi缺陷的产生，且引入的VZn和Oi缺陷趋向于距离Cu原子最近. Cu掺杂可有效降低ZnO的带隙宽度，且随着掺杂浓度的增加，相应模型的带隙宽度会继续降低. VZn、Oi和VO缺陷共存使相应模型的带隙宽度有所增加. Cu掺杂及VZn、Oi、VO缺陷共存使模型对可见光发生相应，扩展了模型对太阳光的吸收范围. 对于Cu掺杂模型，富O条件下CuZn-CuZn是有利的光催化模型. 对于缺陷共存模型，富O条件下CuZn-CuZn-VZn是有利的光催化模型，其次是CuZn-VZn和CuZn-Oi，贫O条件下CuZn-VO是有利的光催化模型. |
| 英文摘要
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| 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. |
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