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采用基于密度泛函理论的第一性原理计算,对扶手椅型(4,4)和(6,6)及锯齿型(8,0)和(10,0)C/SiC纳米管异质结的电子结构进行了研究.结果表明两类异质结结构都表现为半导体特性.扶手椅型纳米管异质结形成了Ⅰ型异质结,电子和空穴都限制在碳纳米管部分.锯齿型纳米管异质结中价带顶主要分布在碳纳米管部分及C/SiC界面处,而导带底均匀分布在整个纳米管异质结上.这两种异质结结构在未来纳米器件中具有潜在的应用价值.
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关键词:
- C/SiC纳米管异质结 /
- 第一性原理 /
- 电子结构
Using the first-principles method, the electronic properties of the armchair and the zigzag C/SiC nanotube heterojunctions are investigated. Both heterjunctions exhibit semiconducting behaviors with a direct energy band. For the armchair heterojunction, type I heterojection is formed at the interface between the C and the SiC nanotubes, and the electrons and holes are confined in the C nanotube part. In the zigzag heterojunction, the electrons are localized in the C nanotube part, whereas the holes are distributd in the heterojunction uniformly. These heterojunctions can be good candidates for the future nano-devices.[1] Iijima S 1991 Nature 354 56
[2] Hanada N, Sawada S I, Oshiyama A 1992 Phys. Rev. Lett. 68 1579
[3] Mavrandonakis A, Froudakis G E 2003 Nano Letters 2 1481
[4] Menon M, Richter E, Mavrandonakis A, Froudakis G, Andriotis A N 2004 Phys. Rev. B 69 115322
[5] Zhao M W, Xia Y Y, Li F, Zhang R Q, Lee S T 2005 Phys. Rev. B 71 085312
[6] Sun X H, Li C P, Wong W K, Wong N B, Lee C S, Lee S T, Teo B K 2002 J. Am. Chem. Soc. 124 14464
[7] Taguchi T, Igawaa N 2005 Phys. E 28 431
[8] Chai Y, Zhou X L, Li P J, Zhang W J, Zhang Q F, Wu J L 2005 Nanotechnology 16 2134
[9] Ouyang F P, Fang P, Xu H, Wei C 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、徐 慧、魏 辰 2008物理学报57 1073]
[10] Liu L H, Zhang Y, Lu G H, Deng S H, Wang T M 2008 Acta Phys. Sin. 57 4428 (in Chinese) [刘利花、张 颖、吕广宏、邓胜华、王天民2008物理学报57 4428]
[11] Wang L, Zhang C H 2009 Acta Phys. Sin. 58 7147 (in Chinese)[王 亮、张朝晖 2009 物理学报58 7147]
[12] Yang M, Wang L D, Chen G D, An B, Wang Y J, Liu G Q 2009 Acta Phys. Sin. 58 151 (in Chinese) [杨 敏、王六定、陈国栋、安 博、王益军、刘光清 2009 物理学报58 7151]
[13] Liu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys. Sin. 58 2684 (in Chinese) [刘 强、程新路、杨向东、范勇恒2009物理学报58 2684]
[14] Song J X, Yang Y T, Liu H X, Zhang Z Y 2009 Acta Phys. Sin. 58 4883 (in Chinese) [宋久旭、杨银堂、刘红霞、张志勇2009物理学报58 4883]
[15] Kresse G, Joubert D 1996 Comput. Mater. Sci. 6 15
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800
[18] Monkhorst H J, Pack J P 1977 Phys. Rev. B 16 1748
[19] Xie Y, Luo Y, Liu S J 2008 Acta Phys. Sin. 57 4364 (in Chinese) [解 研、罗 莹、刘绍军2008 物理学报57 4364]
[20] Kanai Y, Wu Z G, Grossman J C 2010 J. Mater. Chem. DOI: 10.1039/b913277p
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[1] Iijima S 1991 Nature 354 56
[2] Hanada N, Sawada S I, Oshiyama A 1992 Phys. Rev. Lett. 68 1579
[3] Mavrandonakis A, Froudakis G E 2003 Nano Letters 2 1481
[4] Menon M, Richter E, Mavrandonakis A, Froudakis G, Andriotis A N 2004 Phys. Rev. B 69 115322
[5] Zhao M W, Xia Y Y, Li F, Zhang R Q, Lee S T 2005 Phys. Rev. B 71 085312
[6] Sun X H, Li C P, Wong W K, Wong N B, Lee C S, Lee S T, Teo B K 2002 J. Am. Chem. Soc. 124 14464
[7] Taguchi T, Igawaa N 2005 Phys. E 28 431
[8] Chai Y, Zhou X L, Li P J, Zhang W J, Zhang Q F, Wu J L 2005 Nanotechnology 16 2134
[9] Ouyang F P, Fang P, Xu H, Wei C 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、徐 慧、魏 辰 2008物理学报57 1073]
[10] Liu L H, Zhang Y, Lu G H, Deng S H, Wang T M 2008 Acta Phys. Sin. 57 4428 (in Chinese) [刘利花、张 颖、吕广宏、邓胜华、王天民2008物理学报57 4428]
[11] Wang L, Zhang C H 2009 Acta Phys. Sin. 58 7147 (in Chinese)[王 亮、张朝晖 2009 物理学报58 7147]
[12] Yang M, Wang L D, Chen G D, An B, Wang Y J, Liu G Q 2009 Acta Phys. Sin. 58 151 (in Chinese) [杨 敏、王六定、陈国栋、安 博、王益军、刘光清 2009 物理学报58 7151]
[13] Liu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys. Sin. 58 2684 (in Chinese) [刘 强、程新路、杨向东、范勇恒2009物理学报58 2684]
[14] Song J X, Yang Y T, Liu H X, Zhang Z Y 2009 Acta Phys. Sin. 58 4883 (in Chinese) [宋久旭、杨银堂、刘红霞、张志勇2009物理学报58 4883]
[15] Kresse G, Joubert D 1996 Comput. Mater. Sci. 6 15
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800
[18] Monkhorst H J, Pack J P 1977 Phys. Rev. B 16 1748
[19] Xie Y, Luo Y, Liu S J 2008 Acta Phys. Sin. 57 4364 (in Chinese) [解 研、罗 莹、刘绍军2008 物理学报57 4364]
[20] Kanai Y, Wu Z G, Grossman J C 2010 J. Mater. Chem. DOI: 10.1039/b913277p
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