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首页> 外文期刊>RSC Advances >A comparative study of a fluorene-based non-fullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level
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A comparative study of a fluorene-based non-fullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level

机译：富含芴基非富勒烯电子受体和PC61bm在量子化学水平下的芴基非烯酮电子受体和PC61bm的比较研究

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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, PC _(61) 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 of PC _(61) BM , which suggests that FENIDT might be more suitable as an acceptor material. Some speculations were provided to explain the superiority of PC _(61) BM 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.
机译：强调了发展非富勒烯受体的重要性，以克服富勒烯衍生物，如有限的光吸收，溶解度差和高成本等缺点。在这项研究中，我们对氟基非富勒烯受体Fenidt和代表性富勒烯衍生物，PC _（61）BM的有机太阳能电池（OSC）性能的比较理论研究基于依赖/时间依赖密度泛函理论（DFT / TDDFT）计算。值得注意的是，根据具有OSC性能的相关参数的研究，Fenidt不仅在施主/受体界面上显示了更高的电荷分离率和更低的重组率，而且还具有比PC的开路电压和更好的电子迁移率。 _（61）BM，这表明Fenidt可能更适合作为受体材料。提供了一些簇来解释在例如简化模型方法的实验中PC _（61）BM的优越性。此外，根据Fenidt的优点，设计了一系列受护者。结果表明，基于Fenidt的具有对苯二胺单元的设计的分子3显示出比其他物体的性能更好，并且可以作为OSC的有望的受体材料。最后，我们希望我们在本研究中的调查可以提供对OSC的受体材料的进一步优化的理论准则。

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