| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Polarization Mechanism of Oxygen Vacancy and Its Influence on Dielectric Properties in ZnO |
| WANG Li-Na1, FANG Xiao-Yong1**, HOU Zhi-Ling2, LI Ya-Lin1, WANG Kun1, YUAN Jie3, CAO Mao-Sheng2**
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1School of Science, Yanshan University, Qinhuangdao 066004
2School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081
3School of Information Engineering, Central University for Nationalities, Beijing 100081
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| Cite this article: |
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WANG Li-Na, FANG Xiao-Yong, HOU Zhi-Ling et al 2011 Chin. Phys. Lett. 28 027101 |
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Abstract We report on the mechanism of the dielectric properties of oxygen vacancy in ZnO, using ab initio numerical simulations of oxygen vacancy on the band structure and dielectric properties, to develop photoelectric material applications. It is revealed that the appearance of oxygen vacancies leads to wider energy band gap, obvious blue shift and increase in the peak of dielectric function as compared to the intrinsic ZnO simulation. We explain these unusual phenomena and analyze the dielectric changes with the mechanism of polarization in the semiconductors. It is shown that the main mechanism of influencing dielectric properties is the electron displacement polarization. The result may be helpful for development of photoelectric materials.
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71.15.Mb
61.72.Up
78.20.Ci
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Received: 29 September 2010
Published: 30 January 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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61.72.up
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(Other materials)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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