| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Optical and Electronic Properties of Wurtzite Structure Zn1−xMgxO Alloys |
| BAI Li-Na1,2, LIAN Jian-She1**, JIANG Qing1
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1The Key Lab of Automobile Materials (Ministry of Education), College of Materials Science and Engineering, Jilin University, Changchun 130025
2Heilongjiang Key Laboratory for Low Dimensional System and Mesoscopic Physics, 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, LIAN Jian-She, JIANG Qing 2011 Chin. Phys. Lett. 28 117101 |
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Abstract Optical and electronic properties of Zn1−xMgxO ternary alloys of wurtzite structure are calculated by using first−principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. The use of the U parameter on Zn−3d and O−2p orbits is obviously crucial, which can improve the GGA to predict the electronic properties and bandgap of the Zn1−xMgxO (0≤x≤0.25) system reasonably. It is further demonstrated that the bandgap widens with an increasing Mg concentration from 3.217 eV of ZnO to 3.877 eV of Zn0.75Mg0.25O. Therefore, the theoretical results show that Zn1−xMgxO ternary alloys are potential candidates for optoelectronic materials, especially for UV photon emitters and detectors.
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| Keywords:
71.15.Mb
71.20.-b
71.20.Nr
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Received: 11 May 2011
Published: 30 October 2011
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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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