IOCAS-IR  > 海洋环境腐蚀与与生物污损重点实验室
First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis
Feng, Chang1,2; Chen, Zhuoyuan1,3; Li, Weibing2; Zhang, Fan1; Li, Xiangbo1; Xu, Likun1; Sun, Mingxian1
2019-02-15
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume555Pages:53-60
Corresponding AuthorChen, Zhuoyuan(zychen@qdio.ac.cn) ; Li, Weibing(lwbing@qust.edu.cn)
AbstractIn 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.
KeywordDensity functional theory (DFT) First principle calculation Doped ZnO Photocatalysis
DOI10.1016/j.physb.2018.11.043
Indexed BySCI
Language英语
Funding ProjectResearch 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 Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000457855800009
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.qdio.ac.cn/handle/337002/160892
Collection海洋环境腐蚀与与生物污损重点实验室
Corresponding AuthorChen, Zhuoyuan; Li, Weibing
Affiliation1.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
Corresponding Author AffilicationInstitute of Oceanology, Chinese Academy of Sciences
Recommended Citation
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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