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

作　　者：张海峰 赵晋忠[1] 伊思静 卢士香 ZHANG Hai-Feng;ZHAO Jin-Zhong;YI Si-Jing;LU Shi-Xiang(Department of Basic,Shanxi Agricultural University,Taigu 030801,China;School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]山西农业大学基础部,太谷030801 [2]北京理工大学化学与化工学院,北京100081

出　　处：《原子与分子物理学报》2025年第2期24-32,共9页Journal of Atomic and Molecular Physics

基　　金：山西农业大学科技创新基金(2015YJ07);山西省高校科技创新基金(2020L0170);国家自然科学基金(22002077)。

摘　　要：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Cu_(Zn)型.当Cu掺杂浓度较高时,富O条件下以Cu_(Zn)-Cu_(Zn)型掺杂方式为主,贫O条件下Cu_(Zn)-Cu_(Zn)和Cu_(Zn)-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V_(Zn)和O_(i)缺陷的产生,且引入的V_(Zn)和O_(i)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.V_(Zn)、O_(i)和V_(O)缺陷共存使相应模型的带隙宽度有所增加.Cu掺杂及V_(Zn)、O_(i)、V_(O)缺陷共存使模型对可见光发生响应,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Cu_(Zn)-Cu_(Zn)是有利的光催化模型.对于缺陷共存模型,富O条件下Cu_(Zn)-Cu_(Zn)-V_(Zn)是有利的光催化模型,其次是Cu_(Zn)-V_(Zn)和Cu_(Zn)-O_(i),贫O条件下Cu_(Zn)-V_(O)是有利的光催化模型.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 Cu_(Zn) under the two conditions.When the concentration is higher,Cu_(Zn)-Cu_(Zn) is main doping mode under O-rich condition,and both Cu_(Zn)-Cu_(Zn) and Cu_(Zn)-Cu i may appear under O-poor condition.Under O-rich condition,Cu doping can promote the generation of V_(Zn) and O_(i) 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 V_(Zn),V_(O) and O_(i) defects increases the band gap of the models.Cu doping and the coexistence of V_(Zn),V_(O),O_(i) defects make the models respond to visible light,which expands the absorption range of ZnO to sunlight.For Cu doping models,Cu_(Zn)-Cu_(Zn) is a favorable photocatalytic model under O-rich conditions.For defect coexistence models,Cu_(Zn)-Cu_(Zn)-V_(Zn) is a favorable photocatalytic model under O-rich condition,and then followed by Cu_(Zn)-V_(Zn) and Cu_(Zn)-O_(i).Cu_(Zn)-V_(O)_(i)s a favorable photocatalytic model under O-poor conditions.

关 键 词：ZNO CU掺杂 缺陷共存 密度泛函理论 光催化 

分 类 号：O474[理学—半导体物理]