Current Applied Sciences
Interdisciplinary Journal

The Effect of Stone-Wales Defect on the Geometrical Parameters and Electronic Properties of ACNTs (14, 14)

Document Type : Short Communications

Authors

Hojat Allah Badehian 1
Ziad Badehian 2
Azadeh Fatahpor 1

1 Department of Physics, Faculty of Science, Fasa University, Fasa, Iran

2 Faculty of Science, Islamic Azad University, Larestan Branch, Larestan, Iran

https://doi.org/10.22034/cas.2022.323777.1009
Abstract
In this work, we intend to investigate the effect of Stone–Wales defect (SW defect) in armchair (14, 14) carbon nanotubes (ACNTs (14, 14)) and how it perturbs the energy states near the Fermi level. The SW defect may occur in graphene, carbon nanotubes (CNTs), and similar carbon frameworks, in which the four adjacent six-membered rings of a pyrene-like region turn into two five-membered rings and two seven-membered rings when the bond uniting two of the adjacent rings rotate. Our calculations indicate that ACNTs (14, 14) with SW defect have semiconducting behavior, although the armchair CNTs are expected to be metal. The band-gap of ACNTS (14, 14) with SW defect is 0.11 eV. In addition, the obtained results show that the density of states of ACNTs (14, 14) with SW defect reaches its zenith at 13 eV. The results show that the C–C bond lengths and diameter of ACNTs (14, 14) with SW defect are 1.40 Å and 18.74 Å, respectively.

Graphical Abstract

The Effect of Stone-Wales Defect on the Geometrical Parameters and Electronic Properties of ACNTs (14, 14)

Keywords

Armchair CNTs
Tight-binding
Stone-Wales defect
Electronic properties
Current Applied Sciences
Volume 1, Issue 2 - Serial Number 2
December 2023
Pages 79-84

  • Receive Date 09 January 2023
  • Revise Date 10 February 2023
  • Accept Date 11 February 2023

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