First principle study of the interaction and charge transfer between graphene and organic molecules

To search for an effective way to control the carrier type and concentration of graphene, the adsorptions of the electrophilic molecules (TCNE, TCNQ and F4-TCNQ) and the nucleophilic molecules (TDAE and ANTR) on the graphene sheet were investigated using first principle theory calculations. Mulliken population analysis results showed that electrons transferred from the graphene to TCNE, TCNQ and F4-TCNQ, while from TDAE to the graphene sheet. Furthermore, the density of states (DOS) result also was consistent with this. We hope our calculations will be useful for the application of graphene in nanoelectronic devices.