The positive influence of boron-doped graphene with pyridine as a probe molecule on SERS: a density functional theory study

The influence of defects (such as vacancy and substitution atom) on SERS of graphene has been investigated systematically. It is found that B-substituted graphene has a positive effect on SERS with an enhancement factor of 103 to 104 and a frequency shift of approximately 30 cm(-1), resulting from the electronic attraction between the positive charged substrate and the negative charged probe molecule, which forms a chemisorption interaction at the interface. The doped B atom could introduce some new excited states to the complex for charge transfer, and this is confirmed by the UV-Visible absorption spectra and charge difference densities.