The Interplay between Curvature Effect and Atomic Vacancy Defects in the Electronic Properties of Semi-Metallic Carbon Nanotubes

We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We show that defect states related to the vacancies hybridize with the extended states of the nanotubes to modify the band edge, and change the energy gap, resulting from the curvature effect. As a consequence, the nanotube conductance is not a monotonic function of the defect size and geometry. Paradoxically, hexa-vacancy nanotubes have higher conductance than di-vacancy nanotubes, which is due to the presence of mid-gap states originating from the defect, thereby enhancing the conductance.