Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Journal of Physical Chemistry

OSTI ID:1052275

Wang, Zhiguo ^[1]; Zhou, Yungang ^[1]; Zhang, Yanwen ^[2]; Gao, Fei ^[2]

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1. Department of Applied Physics, University of Electronic Science and Technology of China
2. ORNL

Structure and electronic properties of carbon nanotubes (CNTs) with grain boundaries (GBs) are investigated using density-functional calculations, where the GBs parallel and perpendicular to the tube axis are considered. Simulation results show that the GBs have a great effect on the electronic properties of the CNTs. For the GBs along the tube axis, the CNTs are narrow or zero band gap (<0.16 eV) materials, independent of the misoritentaion angle and diameter. For the GBs perpendicular to the tube axis, localized electronic states appear within the GBs regions, leading to a larger band gap of up to 0.6 eV. It is convenient to transport and localize the electrons and holes by engineering the GBs. These findings are of great significance for developing carbon-based nanomaterials and electronic devices.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1052275
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 3 Vol. 116
• Country of Publication: United States
• Language: English