2012 Volume 10 Pages 411-413
The electronic structures of doped carbon nanotubes (CNTs) need to be investigated. We have studied boron and nitrogen-doped, close-packed, aligned, single-walled carbon nanotubes (SWCNTs) using first principles calculations based on density functional theory (DFT). The total energy and density of states (DOS) for doped (10,0) SWCNTs were calculated. From these results, we found that it is more energetically favorable to dope boron atoms than nitrogen atoms. We also found that the electronic structure of close-packed and zigzag-type (10,0) SWCNTs changed to that of a p-type semiconductor and metal by doping boron and nitrogen atoms, respectively. [DOI: 10.1380/ejssnt.2012.411]
