Author(s)

Ahlam A. El-Barbary^1,2*, Mohamed A. Kamel¹, Khaled M. Eid^1,3, Hayam O. Taha¹, Mohamed M. Hassan¹

¹Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
²Physics Department, Faculty of Science, Jazan University, Jazan, KSA.
³Bukairiayh for Science, Qassim University, Qassim, KSA.

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.

Band Gaps, Carbon Heterojunctions, DFT, Mono-Vacancy Defects, Boron Doping

El-Barbary, A.A., Kamel, M.A., Eid, K.M., Taha, H.O. and Hassan, M.M. (2015) Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices. Graphene, 4, 84-90. doi: 10.4236/graphene.2015.44009.