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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 La doped 6H-SiC [J]. J. At. Mol. Phys., 2020, 37: 431 (in Chinese) [邹江,周庭艳,熊中刚,曾丽娟,吴波. La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: 431]
 
La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 La doped 6H-SiC
摘要点击 179  全文点击 28  投稿时间:2019-03-25  修订日期:2019-04-24
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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  Electronic Structure  Optical Properties  
基金项目   
作者单位E-mail
邹江 遵义师范学院 704446044@qq.com 
周庭艳 遵义师范学院  
熊中刚 桂林航天工业学院  
曾丽娟 遵义师范学院  
吴波 遵义师范学院  
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La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La元素,形成P型间接半导体,带隙宽度下降为0.886eV。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La的5d轨道与6H-SiC的sp3轨道杂化主要贡献在价带部分,而对导带的贡献相对较小,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,其中第一个介电峰是由sp3杂化轨道上的电子跃迁到La原子5d轨道上产生。未掺杂6H-SiC,在能量为10.31处吸收系数达到最大值,掺杂后在能量为7.35eV处,吸收系数达到最大值。
英文摘要
    The electronic structures and optical properties of undoped and La 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 La doped 6H-SiC is also an indirect bandgap semiconductor,whose gap is reduced to 0.886 eV,and it is the type of p. 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 5d electronic orbit of La-doped and the sp3 electronic orbit of the 6H-SiC mainly contributes to the high energy zone of valence band,and scarcely contributes to the valence band,the conductivity of the La-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 La-droped 6H-SiC.The reason of the first dielectric peak is the transition of the sp3 electronic orbit to the 5d electronic orbit.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 7.35eV.

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