Electronic properties of graphyne nanotubes filled with small fullerenes: a density functional theory study

The encapsulation of small fullerenes into graphyne nanotubes was studied to investigate the possibility of band gap engineering in these nanotubes. The electronic properties of zigzag (4,0) and (5,0) graphyne nanotubes filled with small \(\hbox {C}_{20}\) and \(\hbox {C}_{30}\) fullerenes were studied using density functional theory. It was found that the zigzag (4,0) and (5,0) graphyne nanotubes were semiconductors. These graphyne nanotubes filled with \(\hbox {C}_{20}\) and \(\hbox {C}_{30}\) fullerenes were shown p-type and n-type semiconducting properties, respectively. The energy band gap was dependent on the number of the encapsulated fullerenes. Our results demonstrated the ability of band gap engineering through the encapsulation of small fullerenes into graphyne nanotubes.