Research work has found that doping or forming defects in semiconductor materials can enhance their catalytic efficiency in the visible light region. Therefore, the first-principles study is used to systematically research the electronic structures and the photocatalytic properties in the visible region of pure ZnO, N–ZnO, VZn–ZnO, and VZn–N–ZnO. The analytical results show that the ZnO is a semiconductor of direct band gap, and its absorption edge is in the ultraviolet region, while N doping, VZn, or both can make the ZnO show light absorption coefficient in the region of visible light, the absorption coefficient of VZn–N–ZnO system in the visible light is the largest, which imply that co-doping of N and VZn is benefit for improving the photocatalytic efficiency of ZnO in the visible range. According to the analysis of the density of states, the visible light absorption is mainly caused by the intra-band transitions of the electrons in O 2p and N 2p.

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VZn-N 共掺杂 ZnO 的光催化性能：第一性原理研究

研究工作发现，在半导体材料中掺杂或形成缺陷可以提高它们在可见光区域的催化效率。因此，利用第一性原理研究系统地研究纯ZnO、N-ZnO、VZn-ZnO和VZn-N-ZnO在可见光区的电子结构和光催化性能。分析结果表明，ZnO 是直接带隙半导体，其吸收边在紫外区，而 N 掺杂、VZn 或两者都可以使 ZnO 在可见光区表现出光吸收系数，吸收VZn-N-ZnO 体系在可见光下的系数最大，这意味着 N 和 VZn 的共掺杂有利于提高 ZnO 在可见光范围内的光催化效率。根据态密度的分析，