DOI: 10.1063/1.2150213. Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes

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

10.1063/1.2150213

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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 0.9nm tend asymptotically and smoothly to the graphene limit of 4.6eV. 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 5.2eV (B doping).

Bibliography

Barone, V., Peralta, J. E., Uddin, J., & Scuseria, G. E. (2006). Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes. The Journal of Chemical Physics, 124(2).

Authors 4

Verónica Barone (first)
Juan E. Peralta (additional)
Jamal Uddin (additional)
Gustavo E. Scuseria (additional)

References 33 Referenced 92

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Dates

Type	When
Created	19 years, 7 months ago (Jan. 6, 2006, 6:05 p.m.)
Deposited	2 years, 1 month ago (June 30, 2023, 1:50 p.m.)
Indexed	2 weeks, 4 days ago (Aug. 6, 2025, 9:40 a.m.)
Issued	19 years, 7 months ago (Jan. 10, 2006)
Published	19 years, 7 months ago (Jan. 10, 2006)
Published Online	19 years, 7 months ago (Jan. 10, 2006)
Published Print	19 years, 7 months ago (Jan. 14, 2006)

Funders 0

None

BibTeX

@article{Barone_2006, title={Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2150213}, DOI={10.1063/1.2150213}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barone, Verónica and Peralta, Juan E. and Uddin, Jamal and Scuseria, Gustavo E.}, year={2006}, month=jan }

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