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
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
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 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.
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.
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.