| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Different Roles of a Boron Substitute for Carbon and Silicon in β-SiC |
| ZHOU Yan1, WANG Kun1, FANG Xiao-Yong1**, HOU Zhi-Ling2, JIN Hai-Bo2, CAO Mao-Sheng2** |
1School of Science, Yanshan University, Qinghuangdao 066004
2School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 |
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| Cite this article: |
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ZHOU Yan, WANG Kun, FANG Xiao-Yong et al 2012 Chin. Phys. Lett. 29 077102 |
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Abstract The first-principles numerical simulation is employed to calculate the effect of replacement of carbon and silicon with boron on the electronic structure and optical properties of β-SiC. Mulliken analysis shows that the B impurity bond lengths shrink in the case of BSi, while they expand with reference to BC. In addition, BSi contains C–C, Si–Si and B–Si bonds. The calculated results show that the two systems of BC and BSi apply different dispersion. BC is in accordance with the Lorentz dispersion theory while BSi follows the Drude dispersion theory. Theoretic analysis and quantitative calculation are used for conductivity spectra in the infrared region.
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Received: 03 May 2012
Published: 29 July 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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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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78.40.Fy
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(Semiconductors)
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