DFT simulation of bilayer graphene Raman spectrum

Abstract Nowadays Raman spectroscopy is an indispensable analytical tool in bilayer graphene research. Experimentally Raman G, D, and D’ bands are used as fingerprint bands to confirm bilayer structure and determine the quality of the bilayer graphene in terms of the presence or absence of defects. Here we present the results of DFT simulations of the Raman spectrum of bilayer graphene (perfect and with some structural defects). Namely, we report that characteristic band maxima G band peak at around 1577 cm −1 for perfect bilayer graphene and D` band peak at around 1630 cm −1 for structurally defective bilayer graphene) can be simulated using the DFT method, with simulated results qualitatively matching the experimental data.