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.
作者
周彦
王琨
房晓勇
侯志灵
金海波
曹茂盛
ZHOU Yan;WANG Kun;FANG Xiao-Yong;HOU Zhi-Ling;JIN Hai-Bo;CAO Mao-Sheng(School of Science,Yanshan University,Qinghuangdao 066004;School of Materials Science and Engineering,Beijing Institute of Technology,Beijing 100081)
基金
Supported by the State Key Program of the National Natural Science Foundation of China under Grant No 51132002
the National Natural Science Foundation of China under Grant No 50972015
the Natural Science Foundation of Hebei Province under Grant No A2011203026.