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Largest Band Gap of All Single Walled Carbon Nanotubes

Published online by Cambridge University Press:  15 February 2011

I. Cabria ,
J. W. Mintmire  and
C. T. White
I. Cabria
Affiliation:
Department of Physics, Oklahoma State University, Stillwater, OK 74078-3072, U.S.A.
J. W. Mintmire
Affiliation:
Department of Physics, Oklahoma State University, Stillwater, OK 74078-3072, U.S.A.
C. T. White
Affiliation:
Naval Research Laboratory, Washington D.C. 20375, U.S.A.
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Abstract

Single walled carbon nanotubes, SWNTs, are either semiconducting, metallic, or quasimetallic. Early theoretical work based on tight-binding models predicted that the band gap of semiconducting carbon nanotubes should increase with decreasing radius and this picture was later confirmed by experiment. However, local-density functional calculations indicate that these models are not accurate for narrow carbon nanotubes, where the effects of curvature can convert nanotubes expected to be semiconductors to metals. This raises the question, what is the largest semiconducting band gap possible in a SWNT? We present results from first-principles calculations for a range of carbon nanotubes with radii between 0.15 and 1 nm. These results indicate that the (4,3) carbon nanotube has the largest band gap of all SWNTs.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 772: Symposium M – Nanotube-Based Devices , 2003 , M5.3
Copyright
Copyright © Materials Research Society 2003

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