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 (
Revised: February 20, 2012 |
Published: January 26, 2012
Citation
Wang Z., Y. Zhou, Y. Zhang, and F. Gao. 2012.Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries.Journal of Physical Chemistry C 116, no. 3:2271–2277.PNNL-SA-84822.doi:10.1021/jp208229b