A DFT study on graphene-based surface-enhanced Raman spectroscopy of Benzenedithiol adsorbed on gold/graphene

In this study, a detailed analysis on the surface-enhanced Raman scattering of 1,4-Benzenedithiol adsorbed on gold/graphene cluster is presented by density functional theory calculations. Results indicate that changing graphene type including perfect graphene, monovacancy graphene, B/N-doped grapheme, and graphene oxide enables modulation of interaction between molecule, gold, and graphene cluster. Calculated Raman spectra of surface complexes are discussed considering chemical enhancement for graphene-based surface-enhanced Raman scattering study, which shows dependence on graphene types, which is related to several influence factors from electronic structure to excitation properties.