Effects of heteroatom (boron or nitrogen) substitutional doping on the electronic properties of graphene nanoribbons

The electronic properties of graphene nanoribbons (GNRs) with heteroatom (boron or nitrogen) substitutional doping at different sites are investigated by performing first-principles calculations based on density functional theory. The calculated results show that boron substitutional doping changes the conducting characteristics of GNRs to half-metallic. In contrast, nitrogen substitutional doping results in retention of the half-metallic characteristics of GNRs. It is predicted that the theoretical results may be valuable to the design of GNR-based spintronics devices.

► Boron dopant changes the conducting characteristics of graphene nanoribbons to half-metallic. ► Nitrogen dopant results in retention of the half-metallic characteristics of graphene nanoribbons. ► Heteroatom-doped graphene nanoribbons may be valuable for the design of spintronic devices.