A theoretical study of ambipolar organic transport material: 1,4-Bis(pentafluorobenzyl)[60]-fullerene

► The charge transfer property of C60(CH2C6F5)2 was studied by band and hopping model. ► DOS showed it is the C60-C60 determines the transport properties. ► Reorganization energies for hole and electron are 156 and 204 meV. ► Calculated hole and electron mobilities are 0.124 and 0.126 cm2 V−1 s−1. ► Both models show C60(CH2C6F5)2 can be used as ambipolar organic transport material.