Charges Transfer in Quater-Thiophene Confined in Graphene Using the Infrared Calculations

In this theoretical work, we study the polarIzed infrared spectra of hybrid nanostructures obtained by confinement of quater-thiophene (4T) in multi-layered graphene in the framework of spectral moments method. To derive the optimum configurations of 4T intercalated in graphene, the minimum energy calculations using a convenient Lennard-Jones expression of the van der Waals intermolecular potential is devoted. We found a parallel configuration of quater-thiophene molecule with respect to the graphene plane. A significant charge transfer on the inserted quater-thiophene was found by analyzing the infrared spectroscopy. This charge transfer due by the change of the G-band intensity and the low-frequency modes vanishing.

Keywords: Graphene, IR Spectroscopy, Thiophene, Charge transfer.