Improving the electrical conductivity of carbon nanotube networks: A first-principles study

Elise Y. Li, Nicola Marzari

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

We address the issue of the low electrical conductivity observed in carbon nanotube networks using first-principles calculations of the structure, stability, and ballistic transport of different nanotube junctions. We first study covalent linkers, using the nitrene-pyrazine case as a model for conductance-preserving [2 + 1] cycloadditions, and discuss the reasons for their poor performance. We then characterize the role of transition-metal adsorbates in improving mechanical coupling and electrical tunneling between the tubes. We show that the strong hybridization between the transition-metal d orbitals with the π orbitals of the nanotube can provide an excellent electrical bridge for nanotube-nanotube junctions. This effect is maximized in the case of nitrogen-doped nanotubes, thanks to the strong mechanical coupling between the tubes mediated by a single transition metal adatom. Our results suggest effective strategies to optimize the performance of carbon nanotube networks.

Original languageEnglish
Pages (from-to)9726-9736
Number of pages11
JournalACS Nano
Volume5
Issue number12
DOIs
Publication statusPublished - 2011 Dec 27

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Keywords

  • carbon nanotube networks
  • first-principles calculations
  • quantum conductance
  • transition metals

ASJC Scopus subject areas

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

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