Journal of Nanoscience and Nanoengineering
Articles Information
Journal of Nanoscience and Nanoengineering, Vol.1, No.2, Aug. 2015, Pub. Date: Aug. 6, 2015
Modified Parameter of Tight Binding Model to Calculate First and Second Optical Transition Energies of Semiconducting SWCNTs
Pages: 56-65 Views: 1640 Downloads: 677
[01] G. R. Ahmed Jamal, Department of Electrical and Electronic Engineering, University of Asia Pacific, Dhaka, Bangladesh.
[02] S. M. Mominuzzaman, Department of Electrical and Electronic Engineering, Bangaldesh University of Engineering and Technology, Dhaka, Bangladesh.
In this work, an empirical model of nearest neighbor hopping parameter (γ0) in tight binding (TB) model of single wall carbon nanotubes is proposed in order to calculate first and second optical transition energies of semiconducting SWCNTs. A highly systematic and nearly linear pattern is observed when the γ0, as calculated from experimental optical transition energies of semiconducting SWCNTs, were scaled by a chirality combination term (2n-m) and plotted against tube diameters. Based on this observation, two empirical expressions of γ0 are formulated for mod 1 and mod 2 type semiconducting SWCNTs. In this model of γ0, observations from various optical spectroscopic experiments are incorporated. First and second optical transition energies (E11 and E22) for all semiconducting SWCNTs within diameter range of 0.4 to 3 nm are calculated using this empirical γ0. Calculated values showed excellent agreement with experimental values for all type of chiralities over the full diameter range and precisely reflected the chirality effect on transition energies. The proposed empirical γ0 highly improved the calculation from simplest tight binding model and enables it to give almost accurate qualitative and quantitative prediction of first two transition energies of semiconducting SWCNTs.
Nanotube, SWCNT, Optical Transition Energy, Chiral Index, Hopping Parameter, Empirical
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