有机太阳能电池中非富勒烯芴基小分子受体与富勒烯受体比较性理论研究

In this work, we hoped to give a microscopic analysis on the superiority of the representative fullerene derivatives, PC61BM, taking a fluorine-based non-fullerene small molecule acceptor-FENIDT-as reference, based on the dependent/time-dependent density functional theory (DFT/TDDFT) calculation. The charge separation/charge recombination rates, open circuit voltage (Voc), energy driving force (ΔE), absorption spectrum and electron mobility were provided to give an elementary understanding on the performance of OSC. The calculation results demonstrate that FENIDT has a higher charge separation rate and lower charge recombination rate than that of PC61BM which can increase Jsc. On the other hand, it has sufficient ΔE, large Voc and broad absorption spectra and thus may has higher efficiency in OSCs. It is contrary to experimental results, which presents FENIDT has much lower short circuit current density than PC61BM. The simplified model method that the long alky chains were substituted by methyl was considered to be the main reason to cause the deviation from experimental results.