The Effects of Heteroatom-Doping in Stone-Wales Defects on the Electronic Properties of Graphene Nanoribbons

The effects of boron(nitrogen/silicon)-dopant in Stone-Wales defects on electronic properties of graphene nanoribbons are investigated by using density functional theory. It is shown that the geometry structures and band structures have changed distinctly for these complex configurations. Interestingly for the dopant site 1, the distortions of boron/silicon-doping configurations are larger than that of the nitrogen-doping configurations, which affects the band structures of these configurations. The theoretical results may be valuable for the design of electronic devices.