Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes
- 10 January 2006
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 124 (2), 024709
- https://doi.org/10.1063/1.2150213
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).Keywords
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