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引用本文格式: Zou Jiang,Zhou Ting-Yan,Xiong Zhong-Gang,Zeng Li-Juan,Wu Bo. First principles study of electronic structures and optical properties of Ce doped 6H-SiC [J]. J. At. Mol. Phys., 2020, 37: 267 (in Chinese) [邹江,周婷艳,熊中刚,曾丽娟,吴波. Ce掺杂6H-SiC电子结构和光学性质的第一性原理研究 [J]. 原子与分子物理学报, 2020, 37: 267]
 
Ce掺杂6H-SiC电子结构和光学性质的第一性原理研究
First principles study of electronic structures and optical properties of Ce doped 6H-SiC
摘要点击 44  全文点击 10  投稿时间:2019-04-19  修订日期:2019-05-14
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DOI编号   
中文关键词   第一性原理  掺杂  6H-SiC  电子结构  光学性质  
英文关键词   First Principles  Doped  6H-SiC  Electronic Structure  Optical Properties  
基金项目   
作者单位E-mail
邹江 遵义师范学院物理与电子科学学院 704446044@qq.com 
周婷艳 遵义师范学院物理与电子科学学院  
熊中刚 桂林航天工业学院  
曾丽娟 遵义师范学院物理与电子科学学院  
吴波 遵义师范学院物理与电子科学学院  
中文摘要
    采用基于密度泛函理论的第一性原理计算方法,对未掺杂及Ce掺杂6H-SiC的电子结构和光学性质进行理论计算。计算结果表明,未掺杂6H-SiC是间接带隙半导体,其禁带宽度为2.045 eV,掺杂Ce元素,带隙宽度下降为0.812eV。未掺杂6H-SiC在价带的低能区,Si-3s、C-2s电子轨道对态密度的贡献较大,在价带的高能区,主要是由Si-3p、Si-3s、C-2p态组成。掺杂后Ce原子的4f轨道主要贡献在导带部分,掺杂后电导率提高。未掺杂时,只有一个介电峰,是价带电子跃迁到导带电子所致,掺杂后有两个介电峰,第一个介电峰是由于导带电子跃迁到Ce原子4f轨道上产生,第二个峰是价带电子向导带电子跃迁产生。未掺杂6H-SiC,在能量为10.31eV处吸收系数达到最大值,掺杂后在能量为6.57eV处,吸收系数达到最大值。
英文摘要
    The electronic structures and optical properties of undoped and Ce doped 6H-SiC were calculated by the first principle calculation method based on density functional theory. Undoped 6H-SiC is an indirect bandgap semiconductor, whose gap width is 2.045 eV and Ce doped 6H-SiC is also an indirect bandgap semiconductor,whose gap is reduced to 0.812 eV. The electronic orbit of Si-3s、C-2s mainly contributes to the low energy zone of valence band,The electronic orbit of Si-3p、Si-3s、C-2p mainly contributes to the high energy zone of conduction band.The orbital hybridization of the 4f electronic orbit of Ce-doped mainly contributes to conduction band.the conductivity of the Ce--droped is improved.The reason of the dielectric peak of un-droped 6H-SiC is the transition of valence band electrons to conduction band electrons.Two dielectric peak appears at the Ce-droped 6H-SiC.The reason of the first dielectric peak is the transition of the conduction band to the 4f electronic orbit.The second peak is the transition of valence band electrons to conduction band electrons The maximum of absorption coefficient of un-droped 6H-SiC is the photon energy of 10.31eVand the maximum of absorption coefficient of la-droped 6H-SiC is the photo energy of 6.57eV.

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