Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach

摘要

A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to 1 mu m) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (monovacancies and divacancies) on the electronic and transport properties of single-walled armchair carbon nanotubes are analyzed as a function of the tube diameter by means of the local orbital first-principles Fireball code. Efficient O(N) Green's functions techniques framed within the Landauer-Buttiker formalism allow a statistical study of the nanotube conductance averaged over a large sample of defected tubes and thus extraction of the nanotube localization length. The cases of zero and room temperature are both addressed.