Electronic structure and optical properties of B- or N-doped graphene adsorbed methanol molecule: first-principles calculations

Comprehensive calculations of the various geometrical structures, band structures and the optical properties for B, N-doped graphene adsorbed methanol molecule are performed by means of first-principles calculations. It is found that the band gap appears and the optical parameters change as well. The maximum values of the dielectric constants, the refractive index and the reflectivity increase after the doping and the adsorption. The effects of N doping on the optical properties are bigger than that of B doping because of the more pi electrons. Methanol molecule adsorption has obvious impact on the optical properties of N-doped graphene, which shows that the interaction between N-doped graphene and methanol is relatively strong, so N-doped graphene can be used to adsorb and detect methanol molecule.