C在不同位置掺杂(n,n)型BN纳米管的密度泛函研究

王艳丽; 苏克和; 颜红侠; 王欣

doi:10.7498/aps.63.046101

摘要

用密度泛函B3LYP/3-21G（d）方法，并利用周期边界条件，研究了C原子在不同位置掺杂的（n，n）型BN纳米管的结构与性质. 揭示了几何结构特征、能量、稳定性和能带结构的变化规律. 研究了C 原子在B位或N 位置分别掺杂的BN 纳米管的模型（掺杂浓度x=1/（4n），n=3–9），部分B位掺杂管发生了变形，而所有N位掺杂管则几乎不变形，而且N 位比B位的掺杂能更低（管更稳定），B位掺杂管的能隙为1.054–2.411 eV，N掺杂管的能隙为0.252–1.207 eV，所有掺杂管都是半导体，所有掺杂管都具有直接带隙.

关键词:

Abstract

Structures and properties of single walled (n,n) BN nanotubes doped with the C atom at different positions are studied by the DFT B3LYP/3-21G(d) theoretical method combined with the one-dimensional (1D) periodic boundary conditions. Their structure parameters, energies, stabilities, band structures and the energy gaps are explored. For the BN nanotubes doped with the C atom at different positions, the C atom concentrations x=1/4n (n=3–9) are examined. It is found that the N site tubes are almost undistorted and more stable. The band gaps are within 1.054–2.411 eV for the C atom doped at the B sites, and those are narrower and within 0.252–1.207 eV for the N sites. All of the doped tubes are shown to be semiconducting and have direct gaps.

Keywords:

作者及机构信息

1.
西北工业大学理学院应用化学系, 空间应用物理与化学教育部重点实验室, 西安 710072

基金项目: 国家自然科学基金（批准号：50572089）和西北工业大学基础基金（批准号：JC201269）资助的课题.

Authors and contacts

1.
Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education of China, School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 50572089) and the Basic Research Foundation of Northwestern Polytechnical University, China (Grant No. JC201269).

参考文献

[1]	Yoshiyuki M, Angel R, Marvin L C, Steven G L 1994 Phys. Rev. B 50 4976
[2]	Blase X, Charlier J C, Vita A D, Car R 1997 Phys. Lett. 70 197
[3]	Chen Y, Barnard J C, Palmer R E, Watanabe M O, Sasaki T 1999 Phys. Rev. Lett. 83 2406
[4]	Bai X D, Guo J D, Yu J, Wang E G, Yuan J, Zhou W Z 2000 Appl. Phys. Lett. 76 2624
[5]	Bai X D, Wang E G, Yu J, Yang H 2000 Appl. Phys. Lett. 77 67
[6]	Terrones M, Benito A M, Manteca-Diego C, Hsu W K, Osman O I, Hare J P, Reid D G, Terrones H, Cheetham A K, Prassides K, Kroto H W, Walton D R M 1996 Chem. Phys. Lett. 257 576
[7]	Louchev O A, Sato Y, Kanda H, Bando Y 2000 Appl. Phys. Lett. 77 1446
[8]	Azevedo S, Rosas A, Machado M, Kaschny J R, Chacham H 2013 J. Solid State Chem. 197 254
[9]	Li F, Xia Y Y, Zhao M W, Liu X D, Huang B, Ji Y J, Song C 2006 Phys. Lett. A 357 369
[10]	Guo C S, Fan W J, Zhang R Q 2006 Solid State Commun. 137 246
[11]	Mahmoud M 2009 Physica E 41 883
[12]	Zhao J X, Dai B Q 2004 Mater. Chem. Phys. 88 244
[13]	Wang Y L, Su K H, Wang X, Liu Y 2011 Acta Phys. Sin. 60 098111 (in Chinese) [王艳丽, 苏克和, 王欣, 刘艳 2011 物理学报 60 098111]
[14]	Wang Y L, Zhang J P, Su K H, Wang X, Liu Y, Sun X 2012 Chin. Phys. B 12 060301
[15]	Wang Y L, Su K H, Wang X, Liu Y, Ren H J, Xiao J 2012 Chem. Phys. Lett. 532 90
[16]	Frisch M J, Trucks G W, Schlegel H B, et al 2009 Gaussian 09 Revision A.02, Gaussian, Inc., Wallingford CT, 2009
[17]	Truhlar D G, Isaacson A D, Garrett B C 1985 Theory of Chemical Reaction Dynamics (New York: New York Press) p65

施引文献

[1]	Yoshiyuki M, Angel R, Marvin L C, Steven G L 1994 Phys. Rev. B 50 4976
[2]	Blase X, Charlier J C, Vita A D, Car R 1997 Phys. Lett. 70 197
[3]	Chen Y, Barnard J C, Palmer R E, Watanabe M O, Sasaki T 1999 Phys. Rev. Lett. 83 2406
[4]	Bai X D, Guo J D, Yu J, Wang E G, Yuan J, Zhou W Z 2000 Appl. Phys. Lett. 76 2624
[5]	Bai X D, Wang E G, Yu J, Yang H 2000 Appl. Phys. Lett. 77 67
[6]	Terrones M, Benito A M, Manteca-Diego C, Hsu W K, Osman O I, Hare J P, Reid D G, Terrones H, Cheetham A K, Prassides K, Kroto H W, Walton D R M 1996 Chem. Phys. Lett. 257 576
[7]	Louchev O A, Sato Y, Kanda H, Bando Y 2000 Appl. Phys. Lett. 77 1446
[8]	Azevedo S, Rosas A, Machado M, Kaschny J R, Chacham H 2013 J. Solid State Chem. 197 254
[9]	Li F, Xia Y Y, Zhao M W, Liu X D, Huang B, Ji Y J, Song C 2006 Phys. Lett. A 357 369
[10]	Guo C S, Fan W J, Zhang R Q 2006 Solid State Commun. 137 246
[11]	Mahmoud M 2009 Physica E 41 883
[12]	Zhao J X, Dai B Q 2004 Mater. Chem. Phys. 88 244
[13]	Wang Y L, Su K H, Wang X, Liu Y 2011 Acta Phys. Sin. 60 098111 (in Chinese) [王艳丽, 苏克和, 王欣, 刘艳 2011 物理学报 60 098111]
[14]	Wang Y L, Zhang J P, Su K H, Wang X, Liu Y, Sun X 2012 Chin. Phys. B 12 060301
[15]	Wang Y L, Su K H, Wang X, Liu Y, Ren H J, Xiao J 2012 Chem. Phys. Lett. 532 90
[16]	Frisch M J, Trucks G W, Schlegel H B, et al 2009 Gaussian 09 Revision A.02, Gaussian, Inc., Wallingford CT, 2009
[17]	Truhlar D G, Isaacson A D, Garrett B C 1985 Theory of Chemical Reaction Dynamics (New York: New York Press) p65

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