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First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis

文献类型：期刊论文

作者Feng, Chang1,2; Chen, Zhuoyuan1,3; Li, Weibing2; Zhang, Fan1; Li, Xiangbo1; Xu, Likun1; Sun, Mingxian1
刊名PHYSICA B-CONDENSED MATTER
出版日期2019-02-15
卷号555页码:53-60
关键词Density functional theory (DFT) First principle calculation Doped ZnO Photocatalysis
ISSN号0921-4526
DOI10.1016/j.physb.2018.11.043
通讯作者Chen, Zhuoyuan(zychen@qdio.ac.cn) ; Li, Weibing(lwbing@qust.edu.cn)
英文摘要In the present paper, the electronic structure and the optical properties of metallic and nonmetallic elements-doped ZnO were investigated based on the principle of photocatalysis by first-principle density functional theory. Element doping shortens the band gap of ZnO. Due to the p-type characteristics, Fe, Cu, B and N doping brings impurity states over the Fermi level of ZnO, resulting in the shortening of the band gap, extending the absorption and utilization of solar light and thus enhancing the photocatalytic properties of ZnO. However, no impurity states appear in the band gap of Cd- and S-doped ZnO due to the intrinsic doping of Cd and S. Further investigations indicate that different doping atoms can indeed alter the near-Fermi level density of states (DOS) of ZnO and their electronic structures via substitution of zinc and oxygen atoms. In addition, the optical properties of ZnO are improved after doped with different atoms by comparing with those of pure ZnO. Due to the difference of their outer shell electrons of the doped atoms, the optical absorption properties of the investigated materials are followed as the following order: Fe-/B-doped ZnO   > &# x202F;Cu-/N-doped ZnO   > &# x202F;Cd-/S-doped ZnO   > &# x202F; pure ZnO.
资助项目Research Fund of State Key Laboratory for Marine Corrosion and Protection of Luoyang Ship Material Research Institute (LSMRI)[614290101011703] ; Research Fund of State Key Laboratory for Marine Corrosion and Protection of Luoyang Ship Material Research Institute (LSMRI)[KF160413] ; Research Fund of State Key Laboratory for Marine Corrosion and Protection of Luoyang Ship Material Research Institute (LSMRI)[KF160402] ; National Natural Science Foundation of China[21301161] ; National Natural Science Foundation of China[41376126] ; Qingdao Innovative Leading Talent Foundation[15-10-3-15-(39)-zch] ; Qingdao Science and Technology Achievement Transformation Guidance Plan (Applied Basic Research)[14-2-4-4-jch]
WOS研究方向Physics
语种英语
WOS记录号WOS:000457855800009
出版者ELSEVIER SCIENCE BV
源URL[http://ir.qdio.ac.cn/handle/337002/160891]  
专题海洋研究所_海洋腐蚀与防护研究发展中心
通讯作者Chen, Zhuoyuan; Li, Weibing
作者单位1.LSMRI, State Key Lab Marine Corros & Protect, Wenhai Rd, Qingdao 266237, Peoples R China
2.Qingdao Univ Sci & Technol, Sch Environm & Safety Engn, 53 Zhengzhou Rd, Qingdao 266042, Peoples R China
3.Chinese Acad Sci, Inst Oceanol, Key Lab Marine Environm Corros & Biofouling, 7 Nanhai Rd, Qingdao 266071, Peoples R China
推荐引用方式
GB/T 7714		 Feng, Chang,Chen, Zhuoyuan,Li, Weibing,et al. First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis[J]. PHYSICA B-CONDENSED MATTER,2019,555:53-60.
APA Feng, Chang.,Chen, Zhuoyuan.,Li, Weibing.,Zhang, Fan.,Li, Xiangbo.,...&Sun, Mingxian.(2019).First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis.PHYSICA B-CONDENSED MATTER,555,53-60.
MLA Feng, Chang,et al."First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis".PHYSICA B-CONDENSED MATTER 555(2019):53-60.

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来源：海洋研究所

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