Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7224935 | Optik - International Journal for Light and Electron Optics | 2018 | 12 Pages |
Abstract
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 5Â eV in conduction band, which mainly comes from Y-4d states. The DOS of concentration 12.5% appears a new strong peak at near â24Â eV, which mainly originates from the Y-4p states.
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Authors
Jun-Qing Wen, Jian-Min Zhang, Zhi-Qin Li,