Electronic Transport and Mechanical Properties of Phosphorus- and Phosphorus−Nitrogen-Doped Carbon Nanotubes

Eduardo Cruz-Silva*, Florentino Lpez-Uras, Emilio Muoz-Sandoval, Bobby G. Sumpter, Humberto Terrones, Jean-Christophe Charlier§, Vincent Meunier and Mauricio Terrones
Laboratory for Nanoscience and Nanotechnology Research (LINAN) and Advanced Materials Department, IPICyT. Camino a la Presa Sn. Jose 2055, San Luis Potos, Mexico, 78216
Oak Ridge National Laboratory, P.O. Box 2008, MS6367, Oak Ridge, Tennessee 37831-6367
§ Universit Catholique de Louvain, PCPM & ETSF, Place Croix du Sud 1, B-1348 Louvain-la-Neuve, Belgium
ACS Nano, 2009, 3 (7), pp 1913–1921
DOI: 10.1021/nn900286h
Publication Date (Web): July 2, 2009
Copyright © 2009 American Chemical Society
* Address correspondence to cruzsilvae@ornl.gov.

Abstract

Abstract Image

We present a density functional theory study of the electronic structure, quantum transport and mechanical properties of recently synthesized phosphorus (P) and phosphorus−nitrogen (PN) doped single-walled carbon nanotubes. The results demonstrate that substitutional P and PN doping creates localized electronic states that modify the electron transport properties by acting as scattering centers. Nonetheless, for low doping concentrations (1 doping site per 200 atoms), the quantum conductance for metallic nanotubes is found to be only slightly reduced. The substitutional doping also alters the mechanical strength, leading to a 50% reduction in the elongation upon fracture, while Young’s modulus remains approximately unchanged. Overall, the PN- and P-doped nanotubes display promising properties for components in composite materials and, in particular, for fast response and ultra sensitive sensors operating at the molecular level.

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History

  • Published In Issue July 28, 2009
  • Article ASAPJuly 02, 2009
  • Received: March 23, 2009
    Accepted: June 17, 2009

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