Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach
PACS nrs.: 73.63.Fg, 72.10.Fk, 73.23.-b.-- arXiv: 0801.2732 ; 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. ; This work was partially supported by Spanish MCyT under contracts MAT2004-01271, MAT2005-01298, MAT2002-01534 and NAN2004-09183-C10, and by Comunidad de Madrid under contract S0505/MAT-0303 and the European Community IST-2001-38052 and NMP4-CT-2004-500198 grants. AR acknowledges support by the European Community Network of Excellence Nanoquanta (NMP4-CT-2004-500198), SANES (NMP4-CT-2006-017310), DNANANODEVICES (IST-2006-029192), NANO-ERA-Chemistry projects, Spanish MEC (FIS2007-65702-C02-01), Basque Country University (SGIker ARINA) and Basque Country Government (Grupos Consolidados 2007). ; Peer reviewed