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Applied Functional Materials
ISSN:2737-5323
Frequency: Quarterly Published by lIKll


Open Access Research Paper
 AFM 2022/06
Vol.2, Iss.2 : 35-47
https://doi.org/10.35745/afm2022v02.02.0006

Electromechanical Property Calculation of Carbon Nanotubes Using Linear Augmented Cylindrical Wave Method


Pavel D’yachkov1*
1Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences, Leninskii pr. 31, 119991 Moscow, Russian


Abstract:
Deformations of single-walled carbon nanotubes (SWNTs) change their band structure in the nanoelectromechanical systems. In this study, we investigated the response of the electronic structure of chiral and nonchiral SWNTs (8,7), (9,6), (10,5), (7,7), (11,0), (12,0), and (13,0) to twisting and axial tension modes by using the symmetrized linear augmented cylindrical wave technique. We showed that perturbations of the band structures depend on a “family” index p = (n1 − n2)mod 3 (where p = −1, 0 or 1). Twisting the semiconducting (8,7) tubule with p = 1 in the direction of the screw axis is accompanied by the large broadening of minimum gap E11 and narrowing of the second gap E22, while these gaps drastically change in the tubule (10,5) with p = −1. In these tubules, changing the direction of twisting leads to the reversal in direction of the gap shifts. Regardless of the twisting direction, in metallic (7,7) and quasi-metallic (9,6) SWNTs with p = 0, the E11 gap rapidly increases from 0.0 and 0.035 eV to about 1 eV. When twisting the zigzag tubules (13,0) p = 1 and (11,0) p = −1, the gaps E11 equal to about 0.8 eV increase and decrease by several hundredths of eV. On the contrary, the compression and extension of these tubules cause a sharp change in their band structure with approximately a twofold change in the gaps E11 and E22 and inversion in the sequence of the boundary bands. The similar deformation of the armchair nanotube (7,7) has practically no effect on its electronic levels. In the case of zigzag (12,0) p = 0 SWNT, all deformation modes transform the quasi-metallic tubule into the semiconductor.

Keywords:  Carbon nanotubes, Nanoelectromechanics, Modelling, Electron cylindrical waves technique

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Received:N/A; Revised:N/A; Accepted:N/A; Published:June 30, 2022
*Corresponding author; e-mail: p_dyachkov@rambler.ru


Citation:D’yachkov, P.Electromechanical Property Calculation of Carbon Nanotubes Using Linear Augmented Cylindrical Wave Method. Applied Functional Materials 2022, 2, 35-47. https://doi.org/10.35745/afm2022v02.02.0006

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Copyright: © 2022  The Author(s). Published with license by IIKII, Singapore. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (CC BY), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
 

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