Boron-vacancy pairing and its effect on the electronic properties of carbon nanotubes

We examined the effect of B-V pairing on the electrical conductivity and electronic properties of CNTs, compared to isolated V and substitutional B cases. Using DFT calculations we first looked at the interaction of a mobile V with substitutional B in armchair CNTs with different tube diameters. NEGF-DFT calculations were then performed to determine the electronic structure and electrical conductivity of (5, 5) CNTs with an V, B_s, or B _s-V. Our study unequivocally demonstrates that upon B-V pairing vacancy-related features mostly disappear in the tube conductance, which turns out to be due to the passivation of V dangling bonds.