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

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 one micron) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (mono- and di-vacancies) 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 nanotubes localization length. Both the cases of zero and room temperature are addressed.

arXiv comment15 pages, 12 figures (submitted to J. Phys: Condens. Matter)

References in corpus (6)

• Density functional method for nonequilibrium electron transport
• Electron-Phonon Scattering in Metallic Single-Walled Carbon Nanotubes
• Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime
• Adatoms and nanoengineering of carbon
• First-principles Simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance
• Anderson localization in carbon nanotubes: defect density and temperature effects

Cited by in corpus (10)

• O(N) methods in electronic structure calculations
• Charge Transport in Disordered Graphene-Based Low Dimensional Materials
• Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties
• Electronic transport in metallic carbon nanotubes with mixed defects within the strong localization regime
• Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects
• Adsorbate and defect effects on electronic and transport properties of gold nanotubes
• Strong localization in defective carbon nanotubes: a recursive Green's function study
• Influence of defect-induced deformations on electron transport in carbon nanotubes
• Electronic transport through defective semiconducting carbon nanotubes
• An improved Green's function algorithm applied to quantum transport in carbon nanotubes