Abstract
We used first principles to study the electronic and optical properties of Zn(Cu,V)O. These properties also compared with ZnO, Zn(Cu)O and Zn(V)O. The calculated formation energy shows Zn(Cu,V)O is easy formed in an oxygen condition. After Cu and/or V doping, the band and density of states (DOS) shift to lower energy. The shift comes from the released free electrons. The band gradually becomes complex with Cu and/or V doping, which can induce colorful optical properties. The relation between band and DOS has been discussed. Zn(Cu)O has an absorption in the lower energy, while Zn(V)O has a red shift in optical properties in the ultraviolet region. The Cu and V codoping synthesizes the merits of separate doping. The absorption of Zn(Cu,V)O has a red shift and a little peak at lower photon energy. The relation between optical properties and DOS has also been discussed. The red shift and lower-energy peak can better the performance of Zn(Cu,V)O as photocatalysis or solar cell. The other optical properties have also been calculated. Our study not only can help us comprehend the related experiments, but also provide a method to better the performance of ZnO.
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