Theoretical study on possible usage of difluoromethylene fullerenes as electron-transport materials

The usefulness of the difluoromethylene fullerenes C60(CF2)n(n = 1, 2) materials for the organic devices is theoretically discussed, comparing with C60, about the following three points: electron transport in the material, electron injection from the electrode into the material, and thin-film formation of the material. Concerning the thin-film formation, dipole moments are calculated. Frontier orbital energies and adiabatic electron affinities are discussed in connection with the electron injection from the electrode into the material. Additionally, the inter-molecular electron transport is discussed from the viewpoint of the reorganization energy based on the Marcus theory. These results indicate the usage of some C60(CF2)n isomers as the useful electron-transport materials.