TITLE:
Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices
AUTHORS:
Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Mohamed M. Hassan
KEYWORDS:
Band Gaps, Carbon Heterojunctions, DFT, Mono-Vacancy Defects, Boron Doping
JOURNAL NAME:
Graphene,
Vol.4 No.4,
September
9,
2015
ABSTRACT: 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.