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摘要:
A supercell of a nanotube formed by a carbon nanotube (CNT) and a silicon nanotube (SiNT) is established. The electronic structure and optical properties are implemented through the first-principles method based on the density functional theory (DFT) with the generalized gradient approximation (GGA). The calculated results show that (6, 6) - (6, 6) silicon/carbon nanotubes (Si/CNTs) presented a direct band gap of 0.093 eV, (4, 4) - (6, 6) silicon/carbon nanotubes presented a direct band gap of 0.563 eV. The top of valence band was fundamentally determined by the Si-3p states and C-2p states, and the bottom of conduction band was primarily occupied by the C-2p states and Si-3p states in the Si/CNTs. It was found that (6, 6) - (6, 6) Si/CNTs have smaller energy band gap and better conductivity. Besides, Si/CNTs have satisfactory absorption characteristics and luminous efficiency in ultraviolet band.
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篇名 First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
来源期刊 计算化学(英文) 学科 化学
关键词 NANOTUBES ELECTRONIC Structure OPTICAL Properties FIRST-PRINCIPLES
年,卷(期) 2017,(4) 所属期刊栏目
研究方向 页码范围 159-171
页数 13页 分类号 O6
字数 语种
DOI
五维指标
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NANOTUBES
ELECTRONIC
Structure
OPTICAL
Properties
FIRST-PRINCIPLES
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相关学者/机构
期刊影响力
计算化学(英文)
季刊
2332-5968
武汉市江夏区汤逊湖北路38号光谷总部空间
出版文献量(篇)
53
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0
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0
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