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

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

Research output: Contribution to journalArticle

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

Fingerprint

Carbon nanotubes
Electric properties
carbon nanotubes
electrical properties
conduction
Torsional stress
torsion
Energy gap
Atoms
Molecular mechanics
shift
atoms
continuums
simulation

Keywords

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

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics

Cite this

The influence of mechanical deformation on the electrical properties of single wall carbon nanotubes. / Liu, B.; Jiang, H.; Johnson, H. T.; Huang, Y.

In: Journal of the Mechanics and Physics of Solids, Vol. 52, No. 1, 01.01.2004, p. 1-26.

Research output: Contribution to journalArticle

@article{60cab14cef6c46db9acdf58ee6d8c5bf,
title = "The influence of mechanical deformation on the electrical properties of single wall carbon nanotubes",
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.",
keywords = "Carbon nanotube, Continuum analysis, Electromechanical processes, Semiconductor material, Tight-binding",
author = "B. Liu and H. Jiang and Johnson, {H. T.} and Y. Huang",
year = "2004",
month = "1",
day = "1",
doi = "10.1016/S0022-5096(03)00112-1",
language = "English (US)",
volume = "52",
pages = "1--26",
journal = "Journal of the Mechanics and Physics of Solids",
issn = "0022-5096",
publisher = "Elsevier Limited",
number = "1",

}

TY - JOUR

T1 - The influence of mechanical deformation on the electrical properties of single wall carbon nanotubes

AU - Liu, B.

AU - Jiang, H.

AU - Johnson, H. T.

AU - Huang, Y.

PY - 2004/1/1

Y1 - 2004/1/1

N2 - 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.

AB - 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.

KW - Carbon nanotube

KW - Continuum analysis

KW - Electromechanical processes

KW - Semiconductor material

KW - Tight-binding

UR - http://www.scopus.com/inward/record.url?scp=0347355053&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0347355053&partnerID=8YFLogxK

U2 - 10.1016/S0022-5096(03)00112-1

DO - 10.1016/S0022-5096(03)00112-1

M3 - Article

AN - SCOPUS:0347355053

VL - 52

SP - 1

EP - 26

JO - Journal of the Mechanics and Physics of Solids

JF - Journal of the Mechanics and Physics of Solids

SN - 0022-5096

IS - 1

ER -