Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes

Veronica Barone, Juan E. Peralta, Michael Wert, Jochen Heyd, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

93 Scopus citations

Abstract

We present a density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. We utilize recently developed exchange-correlation functionals in a set of 21 tubes that includes large and chiral nanotubes. The novel TPSSh meta-generalized gradient approximation hybrid functional accurately reproduces optical excitations with mean absolute errors of 0.024 and 0.065 eV for first and second transitions, respectively. We also report predictions for higher order optical transitions.

Original languageEnglish
Pages (from-to)1621-1624
Number of pages4
JournalNano Letters
Volume5
Issue number8
DOIs
StatePublished - Aug 2005

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