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引用本文格式: Liu Yu-Rong,Luo Xiang-Yan,Xie Quan. tudy on the electrical properties of armchair silicon nanotubes [J]. J. At. Mol. Phys., 2020, 37: 55 (in Chinese) [刘玉荣,罗祥燕,谢泉. 扶手椅型硅纳米管的电学性质研究 [J]. 原子与分子物理学报, 2020, 37: 55]
 
扶手椅型硅纳米管的电学性质研究
tudy on the electrical properties of armchair silicon nanotubes
摘要点击 269  全文点击 55  投稿时间:2019-04-16  修订日期:2019-05-21
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DOI编号   
中文关键词   材料  半导体材料  扶手型硅纳米管  导电性  能带结构
英文关键词   Materials  Semiconductor materials  Armchair silicon nanotube  Electrical conductivity  Energy band structure
基金项目   国家自然科学基金
作者单位E-mail
刘玉荣 贵州大学大数据与信息工程学院贵州 贵阳 550025 279423526@qq.com 
罗祥燕 贵州大学大数据与信息工程学院贵州 贵阳 550025 739385984@qq.com 
谢泉 贵州大学大数据与信息工程学院 1476451077@qq.com 
中文摘要
    本文采用密度泛函理论的第一性原理方法,对手性指数m=n=K(K为3~15的整数)的扶手型硅纳米管的能带结构和态密度进行了研究。计算结果表明,扶手型(3,3)硅纳米管为间接带隙结构,其余均为直接带隙结构;随着手性指数的增加,硅纳米管的直径增大,硅纳米管的禁带宽度逐渐减小,且导带逐渐下移,总态密度图峰值强度增大;扶手型(3,3)硅纳米管的禁带宽度最大;扶手型(13,13)硅纳米管的禁带宽度最小,说明其导电性优于其他手性指数的扶手椅型硅纳米管;同时,扶手型(4,4)硅纳米管的导带和价带出现重叠,说明扶手型(4,4)硅纳米管为金属性纳米管;态密度图表明扶手型(9,9)硅纳米管的价带顶主要由Si-3p电子态构成,导带底由Si-3p态电子和Si-3s态电子共同构成。
英文摘要
    The band structure and state density of armchair silicon nanotubes with chiral index m=n=K (integer K is 3 ~ 15) are studied by using the first-principles method of density functional theory in this paper.The results show that (3,3)armchair silicon nanotube is the indirect band-gap structure,and the rest are the direct band-gap structure.With the increase of the chiral index, the diameter of the silicon nanotubes increase, the band-gap width of the silicon nanotubes decrease gradually, the conduction band moves down gradually, and the peak intensity of the total density diagram increases. (3,3)armchair silicon nanotube has the widest band-gap.Armchair silicon nanotube (13,13) has the smallest band-gap width,indicates that their electrical?conductivity is better than that of armchair silicon nanotubes with other chiral indexes.Meanwhile, the conduction and valence band of (4,4)armchair silico nanotube overlaps,indicates that it is the metallic nanotube.The state density diagram shows that the top of the valence band of (9,9)armchair silicon nanotube is mainly composed of si-3p electron states, and the bottom of the conduction band is composed of si-3p and si-3s state electrons.

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