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Corrections to the Optical Transition Energies in Single-Wall Carbon Nanotubes of Smaller Diameters

Published online by Cambridge University Press:  01 February 2011

Georgii G. Samsonidze ,
Riichiro Saito ,
Jie Jiang ,
Alexander Grüneis ,
Naoki Kobayashi ,
Ado Jorio ,
Shin G. Chou ,
Gene Dresselhaus  and
Mildred S. Dresselhaus
Georgii G. Samsonidze
Affiliation:
Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139–4307, U.S.A.
Riichiro Saito
Affiliation:
Department of Physics, Tohoku University and CREST JST, Aoba, Sendai 980–8578, Japan
Jie Jiang
Affiliation:
Department of Physics, Tohoku University and CREST JST, Aoba, Sendai 980–8578, Japan
Alexander Grüneis
Affiliation:
Department of Physics, Tohoku University and CREST JST, Aoba, Sendai 980–8578, Japan Leibniz Institute for Solid State and Material Research Dresden, D-01171 Dresden, Germany
Naoki Kobayashi
Affiliation:
Department of Physics, Tohoku University and CREST JST, Aoba, Sendai 980–8578, Japan
Ado Jorio
Affiliation:
Depto. de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 30123–970, Brazil
Shin G. Chou
Affiliation:
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139–4307, U.S.A.
Gene Dresselhaus
Affiliation:
Francis Bitter Magnet Laboratory, and Massachusetts Institute of Technology, Cambridge, MA 02139–4307, U.S.A.
Mildred S. Dresselhaus
Affiliation:
Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139–4307, U.S.A. Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139–4307, U.S.A.
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 858: Symposium HH – Functional Carbon Nanotubes , 2004 , HH7.2
Copyright
Copyright © Materials Research Society 2005

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References

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