External electric field-dependent photoinduced electron transfer of porphyrin-oligothiophene-fullerene triads

In this study, we focus on the impact of external electric fields on the light-induced charge transfer process in porphyrin-oligothiophene-fullerene triads. Density functional theory and visualization techniques were used to analyze the nature of the charge transfer excited states and to calculate the electronic coupling matrix, reorganization energy, free energy change, and other related data. Our simulated results reveal that, for this system, the efficiency of charge transfer is controlled by the external electric field. And the external electric field mainly affects the charge transfer integral. The mechanism of this ultrafast charge separation still needs for more in-depth researches.