Reentrant Semiconducting Behavior of Zigzag Carbon Nanotubes at Substitutional Doping by Oxygen Dimers

Seung-Hoon Jhi, Steven G. Louie, and Marvin L. Cohen
Phys. Rev. Lett. 95, 226403 – Published 23 November 2005

Abstract

The electronic structures of carbon nanotubes doped with oxygen dimers are studied using the ab initio pseudopotential density functional method. The fundamental energy gap of zigzag semiconducting nanotubes exhibits a strong dependence on both the concentration and configuration of oxygen-dimer defects that substitute for carbon atoms in the tubes and on the tube chiral index. For a certain type of zigzag nanotube when doped with oxygen dimers, the energy gap is closed and the tube becomes semimetallic. At higher oxygen-dimer concentrations the gap reopens, and the tube exhibits semiconducting behavior again. The change of the band gap of the zigzag tube is understood in terms of their response to the strains caused by the dimer substitutional doping.

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  • Received 28 June 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.226403

©2005 American Physical Society

Authors & Affiliations

Seung-Hoon Jhi1,2,*, Steven G. Louie1, and Marvin L. Cohen1

  • 1Department of Physics, University of California at Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 2Department of Physics, POSTECH, San 31 Hyoja-Dong, Pohang 790-784, Korea

  • *Corresponding author. Electronic address: jhish@postech.ac.kr

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Issue

Vol. 95, Iss. 22 — 25 November 2005

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