Comparison of quantum mechanical methods for the simulation of electronic transport through carbon nanotubes

In the present work we study the electronic transport properties of finite length single-wall carbon nanotubes (CNTs) by comparing three different theoretical frameworks. A simple model is used to describe the electrodes and the way they are attached to both ends of the CNT. Electron transport calculations are carried out on three different levels of sophistication. That are the Landauer transport formalism in combination with single-orbital tight-binding, extended Huckel theory or density functional theory. The quantum mechanical transmission which plays a central role in Landauer theory is calculated by means of equilibrium and non-equilibrium Green's function methods. Results of the three approaches are compared and discussed. (C) 2013 Elsevier B.V. All rights reserved.