| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Comparative Studies of Rare-Earth Element Y-Doped In2O3 by First-Principles Calculations |
| BAI Li-Na1,2, FENG Li-Feng2, WANG Rui1, JIANG Qing1, LIAN Jian-She1** |
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, FENG Li-Feng, WANG Rui et al 2014 Chin. Phys. Lett. 31 087101 |
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Abstract In2O3 doped with rare-earth element yttrium shows improved optoelectronic efficiency. Here the structural properties and electronic structures of Y-doped In2O3 are investigated by using a first-principles approximation. For In1.9375Y0.0625O3, the d site is the more stable site. The Yi3+ interstitial has a low formation energy and is a possible interstitial defect, which would lead to shallow and abundant donors without sacrificing optical transparency. Since defects are universally distributed in In2O3 or doped In2O3, complex defect configurations are also calculated.
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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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