Different Roles of a Boron Substitute for Carbon and Silicon in <em>β</em>-SiC

doi:10.1088/0256-307X/29/7/077102

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摘要 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 B_Si, while they expand with reference to B_C. In addition, B_Si contains C–C, Si–Si and B–Si bonds. The calculated results show that the two systems of B_C and B_Si apply different dispersion. B_C is in accordance with the Lorentz dispersion theory while B_Si follows the Drude dispersion theory. Theoretic analysis and quantitative calculation are used for conductivity spectra in the infrared region.

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	ZHOU Yan
	WANG Kun
	FANG Xiao-Yong
	HOU Zhi-Ling
	JIN Hai-Bo
	CAO Mao-Sheng

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 B_Si, while they expand with reference to B_C. In addition, B_Si contains C–C, Si–Si and B–Si bonds. The calculated results show that the two systems of B_C and B_Si apply different dispersion. B_C is in accordance with the Lorentz dispersion theory while B_Si follows the Drude dispersion theory. Theoretic analysis and quantitative calculation are used for conductivity spectra in the infrared region.

收稿日期: 2012-05-03 出版日期: 2012-07-29

:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	78.40.Fy	(Semiconductors)

引用本文:

ZHOU Yan, WANG Kun, FANG Xiao-Yong, HOU Zhi-Ling, JIN Hai-Bo, CAO Mao-Sheng. Different Roles of a Boron Substitute for Carbon and Silicon in β-SiC[J]. 中国物理快报, 2012, 29(7): 77102-077102.
ZHOU Yan, WANG Kun, FANG Xiao-Yong, HOU Zhi-Ling, JIN Hai-Bo, CAO Mao-Sheng. Different Roles of a Boron Substitute for Carbon and Silicon in β-SiC. Chin. Phys. Lett., 2012, 29(7): 77102-077102.

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https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/29/7/077102 或 https://cpl.iphy.ac.cn/CN/Y2012/V29/I7/77102

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