The influence of mechanical deformation on the electrical properties of single wall carbon nanotubes

B. Liu, H. Jiang, H. T. Johnson*, Y. Huang

*Corresponding author for this work

Research output: Contribution to journalArticle

95 Scopus citations

Abstract

Recent experimental studies and atomistic simulations have shown that carbon nanotubes (CNTs) display strong interplay between the mechanical deformation and electrical properties. We have developed a simple and accurate method to determine atom positions in a uniformly deformed CNT via a continuum analysis based on the interatomic potential. A shift vector is introduced to ensure the equilibrium of atoms. Such an approach, involving only three variables for the entire CNT, agrees very well with the molecular mechanics calculations. We then study the effect of mechanical deformation on the band gap change of single wall CNTs under tension, torsion, and combined tension/torsion via the k-space tight-binding method. Prior studies without this shift vector lead to significant overestimation of the band gap change. It is established that the conducting CNTs may easily become semi-conducting ones subject to mechanical deformation, but the semi-conducting CNTs never become conducting ones upon deformation.

Original languageEnglish (US)
Pages (from-to)1-26
Number of pages26
JournalJournal of the Mechanics and Physics of Solids
Volume52
Issue number1
DOIs
StatePublished - Jan 1 2004

Keywords

  • Carbon nanotube
  • Continuum analysis
  • Electromechanical processes
  • Semiconductor material
  • Tight-binding

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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