物理学の研究と応用ジャーナル

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

Ranjit Kumar*

In this study, we investigated the level of band gap by deleting B and N on graphene nanosurface. We found that B and N deleted graphene introduces an electronic band gap in the range of 0.13–0.24 eV. Spin-polarized DFT (density functional theory) calculations suggest asymmetric DOS for spin-up and spin-down components. These materials also exhibit magnetic behavior. B and N substitutions were performed at concentrations of 3%, 6%, 9%, and 12%. As a trend, it was found that with increasing doping concentration, the Fermi levels of B and N doped graphene decrease and increase, respectively. B acts as a p-type semiconductor, while N doping acts as an n-type semiconductor.