Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries

Journal Article · Thu Jan 26 04:00:00 EST 2012 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp208229b· OSTI ID:1035420

Wang, Zhiguo; Zhou, Yungang; Zhang, Yanwen; Gao, Fei

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 misorientation 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: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1035420
• Report Number(s): PNNL-SA-84822; 30472; KC0201020
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 3 Vol. 116; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
Ab initio calculation
Band gap
CARBON
Carbon nanotubes: Grain boundaries
ELECTRONS
Environmental Molecular Sciences Laboratory
GRAIN BOUNDARIES
NANOTUBES
SIMULATION
TRANSPORT