TY - GEN
T1 - Corrections to the optical transition energies in single-wall carbon nanotubes of smaller diameters
AU - Samsonidze, Georgii G.
AU - Saito, Riichiro
AU - Jiang, Jie
AU - Grüneis, Alexander
AU - Kobayashi, Naoki
AU - Jorio, Ado
AU - Chou, Shin G.
AU - Dresselhaus, Gene
AU - Dresselhaus, Mildred S.
PY - 2004
Y1 - 2004
N2 - Optical spectroscopy characterization of carbon nanotube samples requires accurate determination of their band structure and exciton binding energies. In this paper, we present a non-orthogonal density-functional based tight-binding calculation for the electronic transition energies in single-wall carbon nanotubes. We show that the curvature-induced rehybridization of the electronic orbitals, long-range atomic interactions, and geometrical structure relaxation all have a significant impact on the electronic transition energies in the small diameter limit. After including quasiparticle corrections and exciton binding energies, the calculated electronic transition energies show good agreement with the experimental transition energies observed by photoluminescence and resonance Raman spectroscopy.
AB - Optical spectroscopy characterization of carbon nanotube samples requires accurate determination of their band structure and exciton binding energies. In this paper, we present a non-orthogonal density-functional based tight-binding calculation for the electronic transition energies in single-wall carbon nanotubes. We show that the curvature-induced rehybridization of the electronic orbitals, long-range atomic interactions, and geometrical structure relaxation all have a significant impact on the electronic transition energies in the small diameter limit. After including quasiparticle corrections and exciton binding energies, the calculated electronic transition energies show good agreement with the experimental transition energies observed by photoluminescence and resonance Raman spectroscopy.
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U2 - 10.1557/proc-858-hh7.2
DO - 10.1557/proc-858-hh7.2
M3 - Conference contribution
AN - SCOPUS:34249936198
SN - 1558998101
SN - 9781558998100
T3 - Materials Research Society Symposium Proceedings
SP - 161
EP - 166
BT - Functional Carbon Nanotubes
PB - Materials Research Society
T2 - 2004 MRS Fall Meeting
Y2 - 29 November 2004 through 2 December 2004
ER -