Impurity and Vacancy analysis in Zig-Zag (8,0) carbon nanotubes

Abstract

Nanoscience and nanotechnology have generated billions of dollars annually, generating jobs and new products. This is an area that involves the study and manipulation of nanoscale materials (nanomaterials, on the order of 10^-9 m). One class of nanomaterials that has aroused significant interest in the scientific community are those carbon compounds (examples include graphene, carbon nanotubes and fullerenes), especially due to their potential applications in industry. In the present work, we carried out a study on defects (absence of carbon atoms) and Ni doping in the electronic properties of a zigzag carbon nanotube containing 32 carbon atoms. Our results indicated semiconductor behavior when two vacancies are present in the structure and also an increase in the energy level of the conduction band, valence band and Fermi level when the systems are doped with Ni. Finally, for systems doped with Ni, there was a greater probability of charge exchange occurring between the 2p orbitals of carbon and the 2p orbitals of carbon to the 3d orbitals of Nickel.