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

Elise Y. Li, Nicola Marzari

研究成果: 雜誌貢獻文章

48 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)9726-9736
頁數11
期刊ACS Nano
5
發行號12
DOIs
出版狀態已發佈 - 2011 十二月 27

ASJC Scopus subject areas

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

指紋 深入研究「Improving the electrical conductivity of carbon nanotube networks: A first-principles study」主題。共同形成了獨特的指紋。

  • 引用此