A theoretical investigation of electronic and optical properties of (6,1) single‑wall carbon nanotube (SWCNT)
(주)코리아스칼라
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- 2023.05.08
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- 2021.06
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서지정보
ㆍ발행기관 : 한국탄소학회
ㆍ수록지정보 : Carbon letters
ㆍ저자명 : D. P. Rai, Y. T. Singh, B. Chettri, M. Houmad, P. K. Patra
목차
Abstract
1 Introduction
2 Computational details
3 Results and discussion
3.1 Electronic properties
3.2 Optical properties
4 Conclusion
Acknowledgements
References
영어 초록
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 ( n x ) approaches unity, indicating transparent behaviour, while that along z-axis ( n z ) goes as high as ∼3.82 for photon energy 0.0 − 0.15 eV, exhibiting opaque behaviour. Again, the value of n z 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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