科研之友
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摘要
The importance of developing non-fullerene acceptors has been emphasized to overcome the drawbacks of fullerene derivatives such as limited light absorption, poor solubility and high cost. In this study, we present a comparative theoretical study on the organic solar cell (OSC) performance of a fluorine-based non-fullerene acceptor FENIDT and the representative fullerene derivatives, PC61BM, based on the dependent/ time-dependent density functional theory (DFT/TDDFT) calculations. Remarkably, according to the investigation on relevant parameters with OSC performance, FENIDT not only shows a much higher charge separation rate and lower recombination rate at the donor/acceptor interface, but also possesses a larger open circuit voltage and better electron mobility than that of PC61BM, which suggests that FENIDT might be more suitable as an acceptor material. Some speculations were provided to explain the superiority of PC61BM in experiments such as the simplified model method. Moreover, according to the advantages of FENIDT, a series of acceptors were designed. The results illustrate that the designed molecule 3 with a p-phenylenediamine unit based on the FENIDT shows better performance than others and may act as a promising acceptor material for OSCs. Finally, we hope our investigations in this study could provide a theoretical guideline of further optimization of the acceptor materials for OSCs.
