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

doi:10.1016/j.physb.2018.11.043

	First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis
	Feng, Chang 1,2; Chen, Zhuoyuan 1,3; Li, Weibing 2; Zhang, Fan 1; Li, Xiangbo 1; Xu, Likun 1; Sun, Mingxian 1
	2019-02-15
Source Publication	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
Volume	555 Pages:53-60
Corresponding Author	Chen, Zhuoyuan(zychen@qdio.ac.cn) ; Li, Weibing(lwbing@qust.edu.cn)
Abstract	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.
Keyword	Density functional theory (DFT) First principle calculation Doped ZnO Photocatalysis
DOI	10.1016/j.physb.2018.11.043
Indexed By	SCI
Language	英语
Funding Project	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] ; 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 Research Area	Physics
WOS Subject	Physics, Condensed Matter
WOS ID	WOS:000457855800009
Publisher	ELSEVIER SCIENCE BV
Citation statistics	Cited Times:6[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://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 Author	Chen, Zhuoyuan; Li, Weibing
Affiliation	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
Corresponding Author Affilication	Institute 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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