Ab Initio Study of Mono-Layer Graphene as an Electronical or Optical Sensor for Detecting B, N, O and F Atoms

Using a first-principles calculation, the electronic and optical properties of graphene with B, N, O and F atom adsorption was studied. For the adatoms studied, distortion of the graphene layer is significant and causes a change in hybridization from sp 2 to sp 3 . Also, it was found that B atom adsorption on graphene is n -type, F and O atoms adsorption on graphene are p -type semiconductor, while N adsorption has a metal behavior. N-absorbed graphene shows a magnetic moment, while B-, O-, and F-absorbed graphene show no magnetic moment. The optical absorption spectra of monolayer graphene have been calculated for the cases of in-plane ( E ⊥ c ), out of plane ( E || c ) and 45° polarization of light to the plane of the graphene layer and have been compared with atom adsorption on graphene. For ( E ⊥ c ), it was observed that the graphene was an optical sensor for finding F gas. In ( E || c ), it is an optical sensor for detecting the B atom in the environment.