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First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0001) surfaces
Cheng, Jingsi1; Wang, Ping1; Hua, Chao2; Yang, Yintang3; Zhang, Zhiyong4
2018-11-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume154Pages:435-441
Abstract

A first principles density function investigation of the structural, electrical and optical properties of iron-doped ZnO (0 0 0 1) surfaces is conducted by considering the substitutional sites in the three relaxed ZnsbndO bilayers and the interstitial site in the centre of the octahedron surrounded by zinc atoms. Calculations are performed with the GGA + U approach which can accurately estimate the energy of strong correlation semiconductors. The calculated results show that the iron atom energetically prefers to occupy the zinc site on the topmost ZnsbndO bilayer of ZnO (0 0 0 1) surface. Compared with the pristine ZnO (0 0 0 1) surface, the Fe-3d states will generate several impurity levels in the forbidden band of the material system doped by the iron atom in the three substitutional sites, whereas they will shift the conduction band to a-low energy region and reduce the bandgap to 1.434 eV in the interstitial site. Electron density difference calculation confirms the bonding situation among iron atom and the neighboring oxygen and zinc atoms. Comparison of the absorption coefficients of the pristine and iron-doped ZnO (0 0 0 1) surface systems shows that light absorption is significantly enhanced from 0 to 3.5 eV. The absorption peak of the substitutional sites shifts to lower energy while the absorption peak of the interstitial site shifts to 2.23 eV. This work is beneficial for the development of ZnO photocatalyst.

KeywordZno First Principles Iron Surface Optical Properties
DOI10.1016/j.commatsci.2018.08.004
Language英语
WOS KeywordEnhanced Photocatalytic Activity ; Electronic-structure ; Wurtzite Zno ; 1st-principles ; Adsorption ; Defects ; Nanoparticles ; Pressure ; Dopants ; Tio2
Funding ProjectNational Natural Science Foundation of China[61474090] ; Key Research and Development Program of Shaanxi Province of China[2017ZDXM-GY-052] ; 111 Project of China[B08038]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China ; Key Research and Development Program of Shaanxi Province of China ; 111 Project of China
WOS IDWOS:000444942100051
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/26069
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Ping
Affiliation1.Xidian Univ, Sch Telecommun Engn, State Key Lab Integrated Serv Networks, Xian 710071, Shaanxi, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
3.Xidian Univ, Sch Microelect, Xian 710071, Shaanxi, Peoples R China
4.Northwestern Univ, Coll Elect & Informat Engn, Xian 710127, Shaanxi, Peoples R China
Recommended Citation
GB/T 7714
Cheng, Jingsi,Wang, Ping,Hua, Chao,et al. First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0001) surfaces[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,154:435-441.
APA Cheng, Jingsi,Wang, Ping,Hua, Chao,Yang, Yintang,&Zhang, Zhiyong.(2018).First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0001) surfaces.COMPUTATIONAL MATERIALS SCIENCE,154,435-441.
MLA Cheng, Jingsi,et al."First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0001) surfaces".COMPUTATIONAL MATERIALS SCIENCE 154(2018):435-441.
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