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PUBLISHER

Stefan cel Mare
University of Suceava
Faculty of Electrical Engineering and
Computer Science
13, Universitatii Street
Suceava - 720229
ROMANIA

Print ISSN: 1582-7445
Online ISSN: 1844-7600
WorldCat: 643243560
doi: 10.4316/AECE


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  3/2017 - 2

 HIGHLY CITED PAPER 

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: 965 | Views: 2,801

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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Cited-By CrossRef

[1] Band-gap tuning of graphene by Mg doping and adsorption of Br and Be on impurity: A DFT study, Tayyab, Muhammad, Hussain, Akhtar, Asif, Qurat ul Ain, Adil, Waqar, Computational Condensed Matter, ISSN 2352-2143, Issue , 2020.
Digital Object Identifier: 10.1016/j.cocom.2020.e00469
[CrossRef]

[2] Band-gap engineering of graphene by Al doping and adsorption of Be and Br on impurity: A computational study, Tayyab, Muhammad, Hussain, Akhtar, Adil, Waqar, Nabi, Shafqat, Asif, Qurat ul Ain, Computational Condensed Matter, ISSN 2352-2143, Issue , 2020.
Digital Object Identifier: 10.1016/j.cocom.2020.e00463
[CrossRef]

[3] Work function, carrier type, and conductivity of nitrogen-doped single-walled carbon nanotube catalysts prepared by annealing via defluorination and efficient oxygen reduction reaction, Yokoyama, Koji, Sato, Yoshinori, Yamamoto, Masashi, Nishida, Tetsuo, Motomiya, Kenichi, Tohji, Kazuyuki, Sato, Yoshinori, Carbon, ISSN 0008-6223, Issue , 2019.
Digital Object Identifier: 10.1016/j.carbon.2018.10.052
[CrossRef]

[4] Identification of vacancy defects in carbon nanotubes using vibration analysis and machine learning, Singh, Sneha, Junaid, Zaid Bin, Vyas, Vinay, Kalyanwat, Teekam Singh, Rana, Subhram Subhrajyoti, Carbon Trends, ISSN 2667-0569, Issue , 2021.
Digital Object Identifier: 10.1016/j.cartre.2021.100091
[CrossRef]

[5] Controllable synthesis of defective carbon nanotubes/Sc2Si2O7 ceramic with adjustable dielectric properties for broadband high-performance microwave absorption, Wei, Hanjun, Yin, Xiaowei, Li, Xin, Li, Minghang, Dang, Xiaolin, Zhang, Litong, Cheng, Laifei, Carbon, ISSN 0008-6223, Issue , 2019.
Digital Object Identifier: 10.1016/j.carbon.2019.03.008
[CrossRef]

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