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A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2021, 31(3), pp.441-448
  • DOI : 10.1007/s42823-020-00172-8
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : June 23, 2020
  • Accepted : July 29, 2020
  • Published : June 1, 2021

Rai D. P. 1 Singh Y. T. 2 Chettri B. 1 Houmad M. 3 Patra P. K. 2

1Pachunga University College, Aizawl
2North-Eastern Hill University
3University of Rabat

Accredited

ABSTRACT

We report the comparative study of electronic and optical properties of (6,1) SWCNT from GGA and DFT-1/2 methods. (6,1) SWCNT is a low-bandgap semiconductor, which falls within (n1−n2)/3≠ integer. The calculated bandgaps are 0.371 eV and 0.462 eV from GGA and DFT-1/2, respectively. Thus, DFT-1/2 enhanced the electronic bandgap by 24.52%. From both GGA and DFT-1/2 approaches (6,1) SWCNT exhibits an indirect bandgap along Γ−Δ symmetry. However, the percentage change in direct–indirect bandgap is negligibly small, i.e., 4.1% and 3.7% from GGA and DFT-1/2, respectively. The refractive index measured along x-axis (nx) approaches unity, indicating transparent behaviour, while that along z-axis (nz) goes as high as ∼3.82 for photon energy 0.0−0.15 eV, exhibiting opaque behaviour. Again, the value of nz drops below unity at photon energy ∼0.18 eV and again approaches ∼1 for higher energy ranges. The optical absorption is highly anisotropic and active within the infrared region.

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Total Citation Counts(KCI+WOS) (9) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (10) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2023-10-01)

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