▎ 摘　　要

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 perpendicular to c), out of plane (E||c) and 45 degrees polarization of light to the plane of the graphene layer and have been compared with atom adsorption on graphene. For (E perpendicular to 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.