| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations |
| BAI Li-Na1,2, SUN Hai-Ming1, LIAN Jian-She1**, JIANG Qing1 |
1The Key Lab of Automobile Materials (Ministry of Education), College of Materials Science and Engineering, Jilin University, Changchun 130025
2The Key Laboratory of Photonic and Electric Bandgap Materials (Ministry of Education), School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025
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| Cite this article: |
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BAI Li-Na, SUN Hai-Ming, LIAN Jian-She et al 2012 Chin. Phys. Lett. 29 117101 |
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Abstract The electronic structures and optical properties of Y-doped ZnO are calculated using first-principles calculations. It is found that the replacement of Zn by the rare-earth element Y presents a shallow donor, and the Fermi level moves into the conduction band (CB). The high dispersion and s-type character of CB is expected to result in an increase in conductivity. Moreover, the absorption spectrum of the Y-doped ZnO system exhibits a slight blue shift with an increase of Y concentration, and a higher transparency in visible light is expected. Therefore, the Y-doping in ZnO would enhance the mobility and hence increase the electrical conductivity without sacrificing the optical transparency, which is essential for the improvement of ZnO's behavior and its performance in extension applications.
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Received: 05 July 2012
Published: 28 November 2012
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.20.Nr
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(Semiconductor compounds)
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