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Theory of graphitic boron nitride nanotubes

Angel Rubio, Jennifer L. Corkill, and Marvin L. Cohen
Phys. Rev. B 49, 5081(R) – Published 15 February 1994
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Abstract

Based upon the similarities in properties between carbon- and BN-based (BN=boron nitride) materials, we propose that BN-based nanotubes can be stable and study their electronic structure. A simple Slater-Koster tight-binding scheme has been applied. All the BN nanotubes are found to be semiconducting materials. The band gaps are larger than 2 eV for most tubes. Depending on the helicity, the calculated band gap can be direct at Γ or indirect. In general, the larger the diameter of the nanotube the larger the band gap, with a saturation value corresponding to the calculated local-density-approximation band gap of hexagonal BN. The higher ionicity of BN is important in explaining the electronic differences between these tubes and similar carbon nanotubes.

  • Received 2 November 1993

DOI:https://doi.org/10.1103/PhysRevB.49.5081

©1994 American Physical Society

Authors & Affiliations

Angel Rubio, Jennifer L. Corkill, and Marvin L. Cohen

  • Department of Physics, University of California at Berkeley, Berkeley, California 94720
  • Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720

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Issue

Vol. 49, Iss. 7 — 15 February 1994

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