Open AccessBoron/nitrogen pairs doping in armchair single-walled carbon nanotubes
Author(s) -
Hui Xu,
Jin Xiao,
Fangping Ouyang
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.4186
Subject(s) - materials science , doping , boron , carbon nanotube , semiconductor , electronic structure , carbon fibers , band gap , nitrogen , metal , condensed matter physics , atomic physics , nanotechnology , molecular physics , optoelectronics , physics , composite material , quantum mechanics , composite number , nuclear physics , metallurgy
By performing first principles electronic structure calculations, we have revealed the effect of boron/nitrogen pairs doping in armchair single-walled carbon nanotubes (SWCNT). It is shown that for two kinds of sites in the armchair SWCNT, the doping of B/N pairs can more easily happen on the P1 site which is at 30° angle to the tube axis. An energy gap is opened in metallic SWCNT by doping B/N pairs, and the energy gap increases with raising the axial concentration of the B/N pairs. Moreover, when two couples of B/N pairs are doped in SWCNT, the electronic structure is sensitive to the relative positions of B/N pairs in the couple along the circumference of tubes. It’s due to that the original charge distribution is changed by B/N pairs doping, and the effect of B/N pairs is localized. When the distance between B/N pairs increases, the extent of the effect is increased. This result may contribute to preparing pure semiconductor and effectively controlling the electronic structure.