Structural and electronic properties of Y doped ZnO with different Y concentration

We have performed a comprehensive calculation about the structures, energy band structures, total and partial density of states of Y doping ZnO with different concentration using the density-functional theory (DFT). The Y doping structures still maintain wurtzite configuration with the increasing of...

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Bibliographic Details
Published in:Optik (Stuttgart) 2018-03, Vol.156, p.297-302
Main Authors: Wen, Jun-Qing, Zhang, Jian-Min, Li, Zhi-Qin
Format: Article
Language:English
Subjects:
Density-functional theory
Electronic structure
Formation energy
Y doping ZnO
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Summary:We have performed a comprehensive calculation about the structures, energy band structures, total and partial density of states of Y doping ZnO with different concentration using the density-functional theory (DFT). The Y doping structures still maintain wurtzite configuration with the increasing of Y content. The research of formation energy shows that Y doping ZnO crystal is energetically stable, and the formation energies reduce with the increasing of Y molar content from 3.125% to 12.5%. The Y doping system exhibits direct band gap like pure ZnO. The Fermi level of doping ZnO crystal shifts upward into conduction, showing the properties of n-type semiconductor and the band gaps of Y doping are larger than that of pure ZnO. There exists a strong localized state at near 5eV in conduction band, which mainly comes from Y-4d states. The DOS of concentration 12.5% appears a new strong peak at near −24eV, which mainly originates from the Y-4p states.
ISSN:0030-4026
1618-1336
DOI:10.1016/j.ijleo.2017.10.146