%0 Journal Article
%T Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices
%A Ahlam A. El-Barbary
%A Mohamed A. Kamel
%A Khaled M. Eid
%A Hayam O. Taha
%A Mohamed M. Hassan
%J Graphene
%P 84-90
%@ 2169-3471
%D 2015
%I Scientific Research Publishing
%R 10.4236/graphene.2015.44009
%X We present a detailed theoretical study of the behavior of mono-vacancy and B-doped defects in
carbon heterojunction nanodevices. We have introduced a complete set of formation energy and
surface reactivity calculations, considering a range of different diameters and chiralities of combined
carbon nanotubes. We have investigated three distinct combinations of carbon heterojunctions
using density functional theory (DFT) and applying B3LYP/3-21g: armchair-armchair herteojunctions,
zigzag-zigzag heterojunctions, and zigzag-armchair heterojunctions. We have shown
for first time a detailed study of formation energy of mono-vacancy and B-doped defects of carbon
heterojunction nanodevices. Our calculations show that the highest surface reactivity is found for
the B-doped zigzag-armchair heterojunctions and it is easier to remove the carbon atom from the
network of heterojunction armchair-armchair CNTs than the heterojunction zigzag-armchair and
zigzag-zigzag CNTs.
%K Band Gaps
%K Carbon Heterojunctions
%K DFT
%K Mono-Vacancy Defects
%K Boron Doping
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=59480