Polarons in Carbon Nanotubes

Details Polarons in Carbon Nanotubes Polarons in Carbon Nanotubes

2000-07-28

arxiv.org/abs/cond-mat/0007483v2

Physics

Condensed Matter

Materials Science

Revtex preprint format, 12 pages, 2 eps figures, source in LaTeX. Accepted for publication in Physical Review Letters

Scientific paper

10.1103/PhysRevLett.86.3372

We use ab initio total-energy calculations to predict the existence of polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band edge energies vary linearly and the elastic energy increases quadratically with both radial and with axial distortions, leading to the spontaneous formation of polarons. Using a continuum model parametrized by the ab initio calculations, we estimate electron and hole polaron lengths, energies and effective masses and analyze their complex dependence on CNT geometry. Implications of polaron effects on recently observed electro- and opto-mechanical behavior of CNTs are discussed.

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