Electronic properties of aluminium and silicon doped (2, 2) graphyne nanotube

With the help of density functional theory (DFT) approach the electronic properties of Al and Si doped (2, 2) graphyne nanotube (GNT) has been investigated. We have chosen two doping positions. In one situation we have replaced one carbon atom by Al/Si atom in the chain position of the GNT and in other case we have substituted the carbon atom in the hexagonal ring by Al/Si atom. The result of the cohesive energy indicates that pristine graphyne nanotube shows highest stability whereas, Al doped at chain site of the GNT exhibits lowest stability. The density of states above and below the Fermi level for all these system is mainly contributed by carbon atom. Band structure analysis shows that the band gap can be tuned by functionalization of GNT with Al and Si atoms; which makes the possibility of using them in nano-electronic devices.