Adsorption of EDOT on graphene: DFT and MC studies.

Inthis paper, we studied the adsorption behaviour of a 3,4-ethylene dioxythiophene (EDOT) molecule on a graphene sheet. Monte Carlo (MC) calculation was performed to determine the lowest energysite of the adsorbate on the graphene substrate. The results obtained showed that there is a strong interaction with binding energies ranging from -11.56 to -14.89 Kcal/mol (-0.50 to -0.65 eV) for all configurations obtained. The average adsorption distance of the isolated EDOT molecule on the surface of the graphene sheet is 2.60 Å. The electronic properties of these organic-inorganic systems were further investigated using density functional theory (DFT) calculations. The resulting charge density difference of the nanocomposite reveals possible charge transfer which suggests chemisorption and the bandgap of 0.001 to 0.004 eV obtained indicates excellent electrical conductivity. In sum, this study shows that EDOT-graphene systems can be employed for electronic applications specifically for energy storage. [ABSTRACT FROM AUTHOR]