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University of Suceava
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Print ISSN: 1582-7445
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doi: 10.4316/AECE


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  3/2017 - 2

Vacancy Induced Energy Band Gap Changes of Semiconducting Zigzag Single Walled Carbon Nanotubes

DERELI, G. See more information about DERELI, G. on SCOPUS See more information about DERELI, G. on IEEExplore See more information about DERELI, G. on Web of Science, EYECIOGLU, O. See more information about  EYECIOGLU, O. on SCOPUS See more information about  EYECIOGLU, O. on SCOPUS See more information about EYECIOGLU, O. on Web of Science, MISIRLIOGLU, B. S. See more information about MISIRLIOGLU, B. S. on SCOPUS See more information about MISIRLIOGLU, B. S. on SCOPUS See more information about MISIRLIOGLU, B. S. on Web of Science
 
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Download PDF pdficon (4,420 KB) | Citation | Downloads: 235 | Views: 214

Author keywords
single-walled carbon nanotubes, order N tight-binding molecular dynamics, vacancy, energy band gap, electronic properties

References keywords
carbon(29), nanotubes(21), single(11), tight(10), binding(10), walled(8), properties(8), molecular(8), electronic(8), dynamics(7)
Blue keywords are present in both the references section and the paper title.

About this article
Date of Publication: 2017-08-31
Volume 17, Issue 3, Year 2017, On page(s): 11 - 18
ISSN: 1582-7445, e-ISSN: 1844-7600
Digital Object Identifier: 10.4316/AECE.2017.03002
Web of Science Accession Number: 000410369500002
SCOPUS ID: 85028550042

Abstract
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In this work, we have examined how the multi-vacancy defects induced in the horizontal direction change the energetics and the electronic structure of semiconducting Single-Walled Carbon Nanotubes (SWCNTs). The electronic structure of SWCNTs is computed for each deformed configuration by means of real space, Order(N) Tight Binding Molecular Dynamic (O(N) TBMD) simulations. Energy band gap is obtained in real space through the behavior of electronic density of states (eDOS) near the Fermi level. Vacancies can effectively change the energetics and hence the electronic structure of SWCNTs. In this study, we choose three different kinds of semiconducting zigzag SWCNTs and determine the band gap modifications. We have selected (12,0), (13,0) and (14,0) zigzag SWCNTs according to n (mod 3) = 0, n (mod 3) = 1 and n (mod 3) = 2 classification. (12,0) SWCNT is metallic in its pristine state. The application of vacancies opens the electronic band gap and it goes up to 0.13 eV for a di-vacancy defected tube. On the other hand (13,0) and (14,0) SWCNTs are semiconductors with energy band gap values of 0.44 eV and 0.55 eV in their pristine state, respectively. Their energy band gap values decrease to 0.07 eV and 0.09 eV when mono-vacancy defects are induced in their horizontal directions. Then the di-vacancy defects open the band gap again. So in both cases, the semiconducting-metallic - semiconducting transitions occur. It is also shown that the band gap modification exhibits irreversible characteristics, which means that band gap values of the nanotubes do not reach their pristine values with increasing number of vacancies.


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References Weight

Web of Science® Citations for all references: 11,192 TCR
SCOPUS® Citations for all references: 11,000 TCR

Web of Science® Average Citations per reference: 320 ACR
SCOPUS® Average Citations per reference: 314 ACR

TCR = Total Citations for References / ACR = Average Citations per Reference

We introduced in 2010 - for the first time in scientific publishing, the term "References Weight", as a quantitative indication of the quality ... Read more

Citations for references updated on 2018-01-21 00:38 in 196 seconds.




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