Electronic transport and mechanical properties of phosphorus- and phosphorus-nitrogen-doped carbon nanotubes

Eduardo Cruz-Silva, Florentino López-Urías, Emilio Miñoz-Sandoval, Bobby G. Sumpter, Humberto Terrones, Jean Christophe Charlier, Vincent Meunier, Mauricio Terrones

Research output: Contribution to journalArticlepeer-review

196 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1913-1921
Number of pages9
JournalACS nano
Issue number7
StatePublished - Jul 28 2009

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)


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