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

A novel C60 derivative-1,4-bis(pentafluorobenzyl)[60]-fullerene (C60(CH2C6F5)2) has been recently synthesized and can be utilized for high-performance organic photovoltaic devices. Its charge transport properties have been systemically investigated by band model and hopping model, respectively. Both models demonstrate that both electron and hole are favor of transporting, and C60(CH2C6F5)2 has the potential to be used as ambipolar transport material. The density of states, frontier molecular orbitals, and transfer integrals in main pathways show that it is the fullerene–fullerene face-to-face interaction, not C6F5–fullerene interaction determines the charge transport properties.