Effect of strain on the band gap and effective mass of zigzag single-wall carbon nanotubes: First-principles density-functional calculations

S. Sreekala, Xihong Peng, P. M. Ajayan, S. K. Nayak

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

We have studied the behavior of band gap and effective mass of both the electrons and the holes in small diameter zigzag single-walled carbon nanotubes under uniaxial mechanical strain by using first-principles density-functional theory. The band gap of these nanotubes is modified by both compressive and tensile strain and all zigzag single-wall carbon nanotubes show a semiconductor-metal transition with strain. We also find that both compressive and tensile strains have a similar effect on the effective mass of the electrons and holes in these nanotubes. Our studies also show that the response of the changes in band gap and effective mass to the uniaxial strain could be grouped into three categories, depending on their chirality.

Original languageEnglish (US)
Article number155434
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number15
DOIs
StatePublished - Apr 23 2008
Externally publishedYes

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Carbon Nanotubes
Density functional theory
Carbon nanotubes
Energy gap
Tensile strain
carbon nanotubes
Nanotubes
nanotubes
axial strain
Electrons
Chirality
Single-walled carbon nanotubes (SWCN)
chirality
Transition metals
electrons
transition metals
Semiconductor materials
density functional theory

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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