Electronic properties of B- and N-doped graphyne nanotubes

Abstract

Density functional theory calculations were utilized to study the electronic properties of B- and N-doped graphyne nanotubes. The armchair and zigzag nanotubes formed based on α-graphyne were considered. The electronic band structures and density of states were calculated. The results reveal that analogous to ordinary carbon nanotubes, graphyne nanotubes show a rich variety of metallic and semiconducting behavior depending on their chirality. Doping has a significant effect on the electronic properties of graphyne nanotubes. The graphyne nanotubes doped with B and N impurity become p- and n-type semiconductors, respectively.