Journal de recherche et d'applications en physique

Tuning of electronic properties of graphene sheet by boron and nitrogen doping - A DFT study

Ranjeet Kumar*

In this work, we investigated the band gap opening by substituting B and N on the surface of nano graphene. We find that B and N substituted graphene introduced an electronic band gap in the range of 0.13–0.24 eV. Spin-polarized DFT (density functional theory) calculations suggest an asymmetric DOS for the spin-up and spin-down components. Thus, these materials also possess magnetic behavior. B and N substitutions are performed at concentrations of 3%, 6%, 9%, and 12%. The trend shows that with increasing doping concentration, the Fermi level decreased and increased, respectively, for B and N doped graphene. B doped graphene serves as a p-type semiconductor, while N doped serves as an n-type semiconductor.