A comparative study of a fluorene-based non-fullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level. Issue 84 (26th August 2016)

• Record Type: Journal Article
• Authors: Pan, Qing-Qing; Li, Shuang-Bao; Wu, Yong; Sun, Guang-Yan; Geng, Yun; Su, Zhong-Min
• Is Part Of: RSC advances. Volume 6:Issue 84(2016)
• Page Start: 81164
• Page End: 81173
• Publication Date: 2016-08-26
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra08364a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : A comparison of the OSC efficiency betweenPC61 BM and non-fullerene small molecule acceptor-FENIDT was studied by microscopic analysis based on the DFT/TDDFT calculation. Abstract : 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 acceptorFENIDT and the representative fullerene derivatives, PC61 BM, 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 ofPC61 BM, which suggests thatFENIDT might be more suitable as an acceptor material. Some speculations were provided to explain the superiority ofPC61 BM in experiments such as the simplified model method. Moreover, according to the advantages ofFENIDT, a series of acceptors were designed. The results illustrate that the designed molecule3 with a p -phenylenediamine unit based on theFENIDT 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.