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

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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.

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Authors and Affiliations

  1. Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA, 02139-4307, USA

    Georgii G. Samsonidze, Ado Jorio & Mildred S. Dresselhaus

  2. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, 02139-4307, USA

    Shin G. Chou

  3. Francis Bitter Magnet Laboratory, and department of Physics, Massachusetts Institute of Technology, Cambridge, MA, 02139-4307, USA

    Gene Dresselhaus

  4. Department of Physics, Tohoku University and CREST JST, Aoba, Sendai, 980-8578, Japan

    Mildred S. Dresselhaus

  5. Leibniz Institute for Solid State and Material Research Dresden, D-01171, Dresden, Germany

    Riichiro Saito, Jie Jiang, Alexander Grüneis & Naoki Kobayashi

  6. Depto. de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG, 30123-970, Brazil

    Alexander Grüneis

Authors
  1. Georgii G. Samsonidze
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  2. Riichiro Saito
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  3. Jie Jiang
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  4. Alexander Grüneis
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  5. Naoki Kobayashi
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  6. Ado Jorio
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  7. Shin G. Chou
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  8. Gene Dresselhaus
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  9. Mildred S. Dresselhaus
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Samsonidze, G.G., Saito, R., Jiang, J. et al. Corrections to the Optical Transition Energies in Single-Wall Carbon Nanotubes of Smaller Diameters. MRS Online Proceedings Library 858, 271–276 (2004). https://doi.org/10.1557/PROC-858-HH7.2

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  • DOI: https://doi.org/10.1557/PROC-858-HH7.2

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