The Photocatalytic Properties of V-Zn-N Co-doped ZnO: A First-Principles Investigation
The Photocatalytic Properties of V-Zn-N Co-doped ZnO: A First-Principles Investigation
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V-Zn-N共掺杂ZnO的光催化性能：第一性原理研究
DOI：
10.1007/s10562-020-03193-0
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发表时间：
2020
影响因子：
2.8
通讯作者：
Chen Ting
中科院分区：
文献类型：
--
作者：
Li Luyan;Lv Qiaoya;Li Yafang;Li Longlong;Zhao Yanjie;Mao Jinhua;Shao Dawei;Tan Ruishan;Shi Shuhua;Chen Ting
研究工作发现，在半导体材料中掺杂或形成缺陷可以提高其在可见光区的催化效率。因此，本论文采用第一性原理研究方法，系统研究了纯ZnO、N-ZnO、VZn-ZnO和VZn-N-ZnO的电子结构和可见光光催化性能。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掺杂或两者掺杂都能使ZnO在可见光区表现出光吸收系数，VZn-N-ZnO体系在可见光区的吸收系数最大，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。根据态密度分析，可见光吸收主要是由O 2 p和N 2 p中电子的带内跃迁引起的.
AbstractResearch 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 VZnis 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 2pand N 2p.Graphic Abstract