Band gap modulation of graphyne: A density functional theory study

Abstract

Modifying the electronic properties of graphyne via doping, organic molecule adsorption, and chemical functionalization was reviewed. The electronic band structure and density of states were studied by using density functional theory. The α-graphyne was considered due to its analogous to graphene. The results indicate α-graphyne is a semimetal with zero band gap. It was shown that doping, adsorbing organic molecule, and chemical functionalization can open a band gap in α-graphyne. The size of the band gap was dependent on the concentration of impurity, adsorbed TCNE or CCl₂ molecules. The mentioned methods provide the possibility of opening an energy band gap in α-graphyne as required for fabricating high-performance nanoelectronic devices based on graphyne.