First-principles Study of Electronic and Optical Properties of Boron and Nitrogen Doped Graphene

摘要

First-principles study have been performed to investigate the effects of boron (B) and nitrogen (N) co-doping and the effect of varying dopant concentration on electronic and optical properties of graphene. The band structure, density of states (DOS) plots and optical properties are calculated for BN rings doped structures. It was observed that, BN rings doped graphene structure shows a direct band gap opening which increases by increase in the number of BN rings present in the graphene sheet, also a significant red shift in absorption towards visible region is found to occur and the absorption peak at 14 eV energy reduces by increasing number of BN rings in graphene sheet. These findings can be helpful to engineer the band structure and in tailoring the optical properties in visible region for graphene.