ARTICLE pubs.acs.org/JPCC
Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries Zhiguo Wang,*,†,‡ Yungang Zhou,† Yanwen Zhang,§,^ and Fei Gao*,‡ †
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, People's Republic of China ‡ Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States § Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States ^ Department of Materials Science & Engineering, University of Tennessee, Knoxville, Tennessee 37996, United States ABSTRACT: 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 (
