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@article{ART002842811},
author={Rai D. P. and Singh Y. T. and Chettri B. and Houmad M. and Patra P. K.},
title={A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)},
journal={Carbon Letters},
issn={1976-4251},
year={2021},
volume={31},
number={3},
pages={441-448},
doi={10.1007/s42823-020-00172-8}

TY - JOUR
AU - Rai D. P.
AU - Singh Y. T.
AU - Chettri B.
AU - Houmad M.
AU - Patra P. K.
TI - A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)
JO - Carbon Letters
PY - 2021
VL - 31
IS - 3
PB - Korean Carbon Society
SP - 441
EP - 448
SN - 1976-4251
AB - 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.
KW - GGA DFT-1/2 Bandgap Absorption coefficient
DO - 10.1007/s42823-020-00172-8
ER -

Rai D. P., Singh Y. T., Chettri B., Houmad M. and Patra P. K.. (2021). A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT). Carbon Letters, 31(3), 441-448.

Rai D. P., Singh Y. T., Chettri B., Houmad M. and Patra P. K.. 2021, "A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)", Carbon Letters, vol.31, no.3 pp.441-448. Available from: doi:10.1007/s42823-020-00172-8

Rai D. P., Singh Y. T., Chettri B., Houmad M., Patra P. K. "A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)" Carbon Letters 31.3 pp.441-448 (2021) : 441.

Rai D. P., Singh Y. T., Chettri B., Houmad M., Patra P. K.. A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT). 2021; 31(3), 441-448. Available from: doi:10.1007/s42823-020-00172-8

Rai D. P., Singh Y. T., Chettri B., Houmad M. and Patra P. K.. "A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)" Carbon Letters 31, no.3 (2021) : 441-448.doi: 10.1007/s42823-020-00172-8

Rai D. P.; Singh Y. T.; Chettri B.; Houmad M.; Patra P. K.. A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT). Carbon Letters, 31(3), 441-448. doi: 10.1007/s42823-020-00172-8

Rai D. P.; Singh Y. T.; Chettri B.; Houmad M.; Patra P. K.. A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT). Carbon Letters. 2021; 31(3) 441-448. doi: 10.1007/s42823-020-00172-8

Rai D. P., Singh Y. T., Chettri B., Houmad M., Patra P. K.. A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT). 2021; 31(3), 441-448. Available from: doi:10.1007/s42823-020-00172-8

Rai D. P., Singh Y. T., Chettri B., Houmad M. and Patra P. K.. "A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)" Carbon Letters 31, no.3 (2021) : 441-448.doi: 10.1007/s42823-020-00172-8