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

Authors:Biel, Blanca
García-Vidal, F. J.
Rubio Secades, Ángel
Flores, Fernando
Issue Date:24-Jun-2008
Publisher:Institute of Physics Publishing
Citation:Journal of Physics-Condensed Matter 20(29): 294214 (2008)
Abstract: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 µm) 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–Büttiker 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.
Description:PACS nrs.: 73.63.Fg, 72.10.Fk, 73.23.-b.-- arXiv: 0801.2732
Publisher version (URL):http://dx.doi.org/10.1088/0953-8984/20/29/294214
URI:http://hdl.handle.net/10261/8437
ISSN:0953-8984
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