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Cite this article as: Liu Yu-Rong,Luo Xiang-Yan,Xie Quan. tudy on the electrical properties of armchair silicon nanotubes [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 55 (in Chinese)
tudy on the electrical properties of armchair silicon nanotubes
Hits 167  Download times 42  Received:April 16, 2019  Revised:May 21, 2019
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Key Words   Materials  Semiconductor materials  Armchair silicon nanotube  Electrical conductivity  Energy band structure
Author NameAffiliationE-mail
Liu Yu-Rong College of big data and information engineering, Guizhou University,Guizhou 279423526@qq.com 
Luo Xiang-Yan College of big data and information engineering, Guizhou University,GuizhouGuiyang 550025China 739385984@qq.com 
Xie Quan College of big data and information engineering, Guizhou University,Guizhou 1476451077@qq.com 
    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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