Tuning the Electronic Properties of Graphene Sheet by Doping Boron and Nitrogen-A DFT Study

In this work we investigated band gap opening by substituting B and N on graphene nano surface. We find that B and N substituted graphene introduced electronic band gap within range of 0.13-0.24 eV. Spin polarized DFT (Density functional theory) calculations suggest asymmetric DOS for spin up and spin down component. So, these materials also possess magnetic behavior. B and N substitutions are carried out at 3%, 6%, 9% and 12% concentration. Trend shows with increased doping concentration Fermi level decreased and increased, respectively, for B and N doped graphene. B-doped graphene serve as p-type semiconductor, meanwhile N-doped serve as n-type semiconductor.