Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

• The electronic properties of Boron (B) and Nitrogen (N) doped graphene are explored.
• The band gap opening depends on the position of B and N at different sub-lattices.
• The most stable structure is the nearest neighbor doping configuration of N–B pair.

Present work reports the modifications of band structure and density of states of graphene nanosheet by substitutional co-doping of boron (B) and nitrogen (N) in the pristine graphene system. Using ab-initio density functional theory (DFT) we show that the doping position plays an important key role to determine the band-gap in the graphene system. Co-doping of B and N at different sub-lattice positions in the planar graphene structure results different modifications in the band structure and density of states (DOS). Particular choice of sub-lattice doping position of B and N yields a finite value of band gap.

Ab-initio study reveals that with the different relative sublattice doping configuration of boron (B) and nitrogen (N) in graphene, a finite non-zero band gap opening occurs whereas other configurations yield zero band gap with linear band crossing. Figure optionsDownload as PowerPoint slide