Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes

Verónica Barone, Juan E. Peralta, Jamal Uddin, Gustavo E. Scuseria

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84 Scopus citations

Abstract

We present a detailed study of the work function of pristine and doped single-walled carbon nanotubes (SWCNTs) using a novel screened exchange hybrid density functional. We find that SWCNTs with diameters larger than 0.9 nm tend asymptotically and smoothly to the graphene limit of 4.6 eV. On the other hand, the work function of narrow tubes exhibits a strong dependence on their diameter and chiral angle. Boron or nitrogen doping, with concentrations from 1% to 2%, not only changes the electronic behavior by introducing new states around the Fermi level, but also produces a significant change of the work function that can vary between 3.9 (N doping) and 5.2 eV (B doping).

Original languageEnglish
Article number024709
JournalJournal of Chemical Physics
Volume124
Issue number2
DOIs
StatePublished - 2006

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