Journal of Computational Electronics

, Volume 8, Issue 1, pp 1–9

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

Article

DOI: 10.1007/s10825-009-0263-5

Cite this article as:
Abadir, G.B., Walus, K. & Pulfrey, D.L. J Comput Electron (2009) 8: 1. doi:10.1007/s10825-009-0263-5

Abstract

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.

Keywords

Carbon Nanotubes DFT NEGF Basis sets 

Copyright information

© Springer Science+Business Media LLC 2009

Authors and Affiliations

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