Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes: Structural Analysis

Lyudmyla Adamska, George V. Nazin, Stephen K. Doorn, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The spatial extent of charged electronic states in semiconducting carbon nanotubes with indices (6,5) and (7,6) was evaluated using density functional theory. It was observed that electrons and holes self-trap along the nanotube axis on length scales of about 4 and 8 nm, respectively, which localize cations and anions on comparable length scales. Self-trapping is accompanied by local structural distortions showing periodic bond-length alternation. The average lengthening (shortening) of the bonds for anions (cations) is expected to shift the G-mode frequency to lower (higher) values. The smaller-diameter nanotube has reduced structural relaxation due to higher carbon-carbon bond strain. The reorganization energy due to charge-induced deformations in both nanotubes is found to be in the 30-60 meV range. Our results represent the first theoretical simulation of self-trapping of charge carriers in semiconducting nanotubes, and agree with available experimental data.

Original languageEnglish
Pages (from-to)3873-3879
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume6
Issue number19
DOIs
Publication statusPublished - 1 Oct 2015
Externally publishedYes

Keywords

  • carbon nanotubes
  • density functional theory
  • electron-phonon interaction

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