Journal of Computational Electronics

, Volume 8, Issue 1, pp 1–9 | Cite as

Basis-set choice for DFT/NEGF simulations of carbon nanotubes



We investigate the effect of the choice of the basis set on the results of ab initio (density functional theory/non-equilibrium Green’s function) calculations of the bandgap of semiconducting carbon nanotubes, and near-zero-bias conductance of metallic carbon nanotubes. Both ideal and deformed carbon nanotubes are studied, as well as nanotubes with an adsorbed biomolecule. The results show that the near-zero-bias conductance of armchair nanotubes can be calculated accurately with a minimal basis set, with the exception of the (2,2) tube, where a polarized basis set is necessary to accurately predict the metallic behaviour of this tube. For zigzag tubes, a double-zeta polarized basis set is in general required for accuracy in bandgap and near-zero-bias conductance calculations.


Carbon Nanotubes DFT NEGF Basis sets 


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  1. 1.
    Shah, D., Bruque, N.A., Alam, K., Lake, R.K., Pandey, R.R.: Electronic properties of carbon nanotubes calculated from density functional theory and the empirical π-bond model. J. Comput. Electron. 6, 395–400 (2007) CrossRefGoogle Scholar
  2. 2.
    Yan, Q., Wu, J., Zhou, G., Duan, W., Gu, B.: Ab initio study of transport properties of multiwalled carbon nanotubes. Phys. Rev. B 72, 155425 (2005) CrossRefGoogle Scholar
  3. 3.
    Sun, P., Kim, H., So, H., Kong, K., Chang, H., Ryu, B., Choi, Y., Lee, J., Kim, B., Kim, J., Kim, J.: Investigation of the humidity effect on the electrical properties of single-walled carbon nanotube transistors. Appl. Phys. Lett. 87, 093101 (2005) CrossRefGoogle Scholar
  4. 4.
    Zeng, H., Hu, H.F., Wei, J.W., Wang, Z.Y., Wang, L., Peng, P.: Curvature effects on electronic properties of small radius nanotube. Appl. Phys. Lett. 91, 033102 (2007) CrossRefGoogle Scholar
  5. 5.
    Abadir, G.B., Walus, K., Pulfrey, D.L.: Comment on “Curvature effects on electronic properties of small radius nanotube”. Appl. Phys. Lett. 91, 033102 (2007). Submitted to Appl. Phys. Lett., 15th of September 2008 CrossRefGoogle Scholar
  6. 6.
    Perdew, J.P., Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981) CrossRefGoogle Scholar
  7. 7.
    Atomistix v.2008.02,
  8. 8.
    Stokbro, K., Taylor, J., Brandbyge, M., Guo, H.: Ab-initio non-equilibrium Green’s function formalism for calculating electron transport in molecular devices. In: Cuniberti, G., Fagas, G., Richter, K. (eds.) Introducing Molecular Electronics. Lecture Notes in Physics, pp. 117–152. Springer, Berlin (2005) Google Scholar
  9. 9.
    Lindahl, E., Hess, B., van der Spoel, D.: GROMACS 3.0: A package for molecular simulation and trajectory analysis. J. Mol. Mod. 7, 306–317 (2001) Google Scholar
  10. 10.
    Koch, W., Holthausen, M.C.: A Chemist’s Guide to Density Functional Theory, 2nd edn., pp. 97–101. Wiley, New York (2001) Google Scholar
  11. 11.
    Cramer, C.J.: Essentials of Computational Chemistry: Theories and Models, 2nd edn., pp. 170–175. Wiley, New York (2002) Google Scholar
  12. 12.
    Saito, R., Dresselhaus, G., Dresselhaus, M.S.: Physical Properties of Carbon Nanotubes, pp. 59–72. Imperial College Press, London (2005) Google Scholar
  13. 13.
    Davies, J.: The Physics of Low-Dimensional Semiconductors: An Introduction, p. 165. Cambridge University Press, Cambridge (1998) Google Scholar
  14. 14.
    Iyakutti, K., Rajarajeswari, M., Dharma-Wardana, M.W.C.: The interaction of nitrogen molecules with (4, 0) single-walled carbon nanotube: electronic and structural effects. Nanotechnology 19, 185704 (2008) CrossRefGoogle Scholar
  15. 15.
    Simeoni, M., Picozzi, S., Delley, B.: An ab-initio study of pentacene on aluminum (1 0 0) surface. Surf. Sci. 562, 43–52 (2004) CrossRefGoogle Scholar
  16. 16.
    Roman, C., Ciontu, F., Courtois, B.: Aromatic amino acids physisorbed on graphene: electronic properties and Hamiltonian reduction. European Micro and Nano Systems 2004 (EMN04), Paris, France (2004) Google Scholar
  17. 17.
    Sung, D., Hong, S., Kim, Y., Park, N., Kim, S., Maeng, S., Kim, K.: Ab initio study of the effect of water adsorption on the carbon nanotube field-effect transistor. Appl. Phys. Lett. 89, 243110 (2006) CrossRefGoogle Scholar
  18. 18.
    Lewars, E.: Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, pp. 251–253. Kluwer Academic, Dordrecht (2003) Google Scholar

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© Springer Science+Business Media LLC 2009

Authors and Affiliations

  1. 1.The Department of Electrical and Computer EngineeringThe University of British ColumbiaVancouverCanada

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