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

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 enh...

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Bibliographic Details
Published in:Carbon Letters 2021-06, Vol.31 (3), p.441-448
Main Authors: Rai, D. P., Singh, Y. T., Chettri, B., Houmad, M., Patra, P. K.
Format: Article
Language:English
Subjects:
Approximation
Carbon
Chemical vapor deposition
Comparative studies
Electrons
Energy gap
Graphene
Optical properties
Photons
Refractivity
Single wall carbon nanotubes
Unity
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Summary: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.
ISSN:1976-4251
2233-4998
DOI:10.1007/s42823-020-00172-8