Springer Nature is making Coronavirus research free. View research | View latest news | Sign up for updates

Effect of impurity on electronic properties of carbon nanotubes

  • 78 Accesses

  • 7 Citations


We have studied the effect of impurity on electronic properties of single-walled carbon nanotubes using Density Functional Theory. Electronic band structures and density of states of (4, 4) and (7, 0) carbon nanotubes in the presence of different amount of B and N impurities were calculated. It was found that these impurities have significant effect on the conductivity of carbon nanotubes. The metallic (4, 4) nanotube remains to be metallic after doping with B and N. The electronic properties of small gap semiconducting (7, 0) tube can extensively change in the presence of impurity. Our results indicate that B-doped and N-doped (7, 0) carbon nanotubes can be p-type and n-type semiconductors, respectively.

This is a preview of subscription content, log in to check access.


  1. [1]

    S. Iijima, Nature 56 (1991) 354.

  2. [2]

    S. Iijima, T. Ichihashi, Nature 603 (1993)363.

  3. [3] a)

    R. Saito, G. Dresselhaus, M.S. Dresselhaus, Physical Properties of Carbon Nanotubes, Imperial College Press, 1999

  4. b)

    S. Reich, C. Thomsen, J. Maultzch, Carbon Carbon Nanotubes Basic Concepts and Physical Properties, WIELY-VCH Verleg GmbH & Co. KGaA, Weinheim, 2004.

  5. [4]

    M. Meyyappan, Carbon Nanotubes Science and Applications. CRC Press, 2005.

  6. [5]

    S. Jalili, R. Majidi, J. Theor. Comput. Nanosci. 3 (2006) 664.

  7. [6]

    J. Liu, A. Dai, H. Dai, J. Hafner, R. Bradley, A. Lu, K. Shelimov, C. Rodriguez-Macias, F. Boul, Y.S. Shon, T.R. Lee, D.T. Colbert, R.E. Smalley, Science 280 (1998) 1253.

  8. [7]

    P.M. Ajayan, V. Ravikumar, J.-C. Charlier, Phys. Rev. Lett. 81 (1998) 1437.

  9. [8]

    B. Gao, C. Bower, J. Lorentzen, L. Fleming, A. Kleinhammes, X.P. Tang, L.E. McNeil, Y. Wu, O. Zhou, Chem. Phys. Lett. 69 (2000) 327.

  10. [9]

    Q. Zhao, M. Buongiorno Nardelli, J. Bernholc, Phys. Rev. B 65 (2002) 144105.

  11. [10]

    A.K. Sabir, L. Wenchang, R. Christopher, J. Bernholc, J. Phys.: Cond. Mater. 19 (2007) 86226.

  12. [11]

    R. Wang, D. Zhang, Y. Zhang, C. Liu, J. Phys. Chem. B 110 (2006) 18267.

  13. [12]

    F. Villalpando-Paez, A.H. Romero, E. Muñoz-Sandoval, L.M. Martínez, H. Terrones, M. Terrones, Chem. Phys. Lett. 137(2004) 386.

  14. [13]

    T. Ozaki, User’s Manual of OpenMX Version 2.3 (2005).

  15. [14]

    O. Gülseren, T. Yildirim, S. Ciraci, Phys. Rev. 65 (2002) 153405.

  16. [15]

    X. Blasé, L.X. Benedict, E.L. Shirley, S.G. Louie, Phys. Rev. Lett. 72 (1994) 1878.

Download references

Author information

Correspondence to S. Jalili.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Jalili, S., Jafari, M. & Habibian, J. Effect of impurity on electronic properties of carbon nanotubes. JICS 5, 641–645 (2008).

Download citation


  • Carbon nanotube
  • Density Functional Theory
  • Impurity
  • Semiconductors