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Longo, L., Carbonera, C., Pellegrino, A., Perin, N., Schimperna, G., Tacca, A. and Po, R. (2012) Comparison between Theoretical and Experimental Electronic Properties of Some Popular Donor Polymers for Bulk-Heterojunction Solar Cells. Solar Energy Materials & Solar Cells, 97, 139-149.
http://dx.doi.org/10.1016/j.solmat.2011.09.035

has been cited by the following article:

• 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.