Study on the Energy Band Regulation of the H-BN Doped Graphene Nanoribbons Based on First Principles

Abstract

In the present paper, several programs of graphene nanoribbons band gap engineering are simulated and calculated based on the first principles which will be helpful in the experimental progress of graphene energy band regulation. Secondly, we doped hexagonal boron nitride (h-BN) into graphene nanoribbons in the form of super-lattice structure. The results showed that the band gap of super-lattices nanoribbons with zigzag edges or armchair edges becomes larger with increasing BN component. We can regulate the band gap of graphene nanoribbons in the range of 0~2.5 eV in this way, such wide adjusting range will be able to meet the vast majority of the band gap requirements in semiconductor industry.