氮掺杂手性碳纳米管的电子结构和输运特性的理论研究

魏燕; 胡慧芳; 王志勇; 程彩萍; 陈南庭; 谢能

doi:10.7498/aps.60.027307

摘要

运用第一性原理的密度泛函理论,结合非平衡格林函数,研究了氮原子取代掺杂手性单壁(6,3)碳纳米管的电子结构和输运特性.计算结果表明:不同构形和不同数目的氮原子取代掺杂对手性碳管的输运性质有很复杂的影响.研究发现,氮原子掺杂明显改变了碳管的电子结构,使金属型手性碳管的输运性能降低,电流-电压曲线呈非线性变化,而且输运性能随着杂质原子间间距的变化而发生显著改变.在一定条件下,金属型碳管向半导体型转变.

关键词:

Abstract

Using density functional theory and nonequilibrium Greens function, the electronic structure and transport properties of chiral (6, 3) single-walled carbon nanotubes substituted by nitrogen atoms were investigated. The results show that the configurations and the concentration of the doped atoms have complicated effects on the transport properties of the chiral single-walled carbon nanotubes. The electronic structures of the carbon nanotubes are changed obviously. The transportation properties are degraded by the doping of nitrogen atoms and change significantly with the positions of impurity atoms in the structure. The currents-voltage curve shows nonlinear variation. Under certain conditions the metallic single-walled carbon nanotubes may be converted into semiconductors.

Keywords:

作者及机构信息

1.
湖南大学物理与微电子科学学院,长沙 410082

基金项目: 国家重点基础研究发展计划(批准号:2011CB932700)、国家自然科学基金(批准号: 90923014,10974050)和湖南省自然科学基金(批准号: 09JJ3101)资助的课题.

Authors and contacts

1.
College of Physics and Microelectronic Sciences, Hunan University, Changsha 410082, China

参考文献

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[2]	Liu Z J, Zhang Q, Qin L C 2005 Phys. Rev. B 71 245413
[3]	Saito R, Dresselhuas M S, Dresselhuas G 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press) pp35—123
[4]	Zeng H, Hu H F, Wei J W, Xie F, Peng P 2006 Acta Phys. Sin. 55 4822 (in Chinese)[曾晖、胡慧芳、韦建卫、谢芳、彭平 2006 物理学报 55 4822]
[5]	Peng S, Cho K 2003 Nano Lett. 3 513
[6]	Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys.B 18 357
[7]	Zhang L J, Hu H F, Wang Z Y, Wei Y, Jia J F 2010 Acta Phys. Sin. 59 527 (in Chinese)[张丽娟、胡慧芳、王志勇、魏燕、贾金凤 2010 物理学报 59 527]
[8]	Kang H S, Jeong S 2004 Phys. Rev. B. 70 233411
[9]	Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 物理学报 57 7164]
[10]	Min Y S, Bae E J, Kim U J, Lee E H, Park N, Hwang C S, Park W 2008 Appl. Phys. Lett. 93 043113
[11]	Kudashov A G, Okotrub A V, Yudanov N F, Romanenko A I, Bulusheva L G, Abrosimov O G, Chuvilin A L, Pazhetov E M, Boronin A I 2002 Phys. Solid State 44 652
[12]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[13]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[14]	Zhou T, Wu J, Duan W H, Gu B L 2007 Phys. Rev. B 75 205410
[15]	Gómez-Navarro C, De Pablo P J, Gómez-Herrero J, Biel B, Garcia-Vidal F J, Rubio A, Flores F 2005 Nat. Mater. 4 534
[16]	Nordlund K, Hakonen P 2005 Nat. Mater. 4 514
[17]	Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615
[18]	Kaun C C, Larade B, Mehrez H, Taylor J, Guo H 2002 Phys. Rev. B 65 205416

施引文献

[1]	Iijima S 1991 Nature 354 56
[2]	Liu Z J, Zhang Q, Qin L C 2005 Phys. Rev. B 71 245413
[3]	Saito R, Dresselhuas M S, Dresselhuas G 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press) pp35—123
[4]	Zeng H, Hu H F, Wei J W, Xie F, Peng P 2006 Acta Phys. Sin. 55 4822 (in Chinese)[曾晖、胡慧芳、韦建卫、谢芳、彭平 2006 物理学报 55 4822]
[5]	Peng S, Cho K 2003 Nano Lett. 3 513
[6]	Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys.B 18 357
[7]	Zhang L J, Hu H F, Wang Z Y, Wei Y, Jia J F 2010 Acta Phys. Sin. 59 527 (in Chinese)[张丽娟、胡慧芳、王志勇、魏燕、贾金凤 2010 物理学报 59 527]
[8]	Kang H S, Jeong S 2004 Phys. Rev. B. 70 233411
[9]	Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 物理学报 57 7164]
[10]	Min Y S, Bae E J, Kim U J, Lee E H, Park N, Hwang C S, Park W 2008 Appl. Phys. Lett. 93 043113
[11]	Kudashov A G, Okotrub A V, Yudanov N F, Romanenko A I, Bulusheva L G, Abrosimov O G, Chuvilin A L, Pazhetov E M, Boronin A I 2002 Phys. Solid State 44 652
[12]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[13]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[14]	Zhou T, Wu J, Duan W H, Gu B L 2007 Phys. Rev. B 75 205410
[15]	Gómez-Navarro C, De Pablo P J, Gómez-Herrero J, Biel B, Garcia-Vidal F J, Rubio A, Flores F 2005 Nat. Mater. 4 534
[16]	Nordlund K, Hakonen P 2005 Nat. Mater. 4 514
[17]	Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615
[18]	Kaun C C, Larade B, Mehrez H, Taylor J, Guo H 2002 Phys. Rev. B 65 205416

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