中文摘要：

基于第一性原理的密度泛函理论对V,N单掺杂和V-N共掺杂ZnO的电子结构和光学性质进行了对比研究.结果表明：三种掺杂均在可见光区域出现光吸收增强的现象,其中V-N共掺最为明显;结合能的计算发现V-N共掺的ZnO体系相对V,N单掺而言结构更稳定,因此V-N共掺的ZnO是一种稳定而有效的光催化剂.进一步研究表明,阴-阳离子共掺的形式可以很好地应用于光电化学领域,并可以制备出高性能稳定的短波光电材料.

英文摘要：

Based on density functional theory of first-principle theory, we systematically investigate the electronic structure and optical property of V-, N- monodoping and V-N codopiong and compare with pure ZnO. The results show that the absorption in the visible light region is enhanced for the doped system, especially for V-N codoped ZnO. The calculated biding energy indicates that the V- N codoping is the most stable system, thus, V-N codoped ZnO is considered as an ideal photocatalyst. Moreover, the method of anion-cation codoping could be better used in photoelectrochemistry and also in the preparation of stable and high performance short wavelength photoelectron devices.