分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》
摘要： In this work, the photovoltaic properties of BFBPD-PC61BM system as a promising high-performance organic solar cell (OSC) were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model. Moreover, the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules. Results revealed that the BFBPD-PC61BM system possesses a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 17.26 mA·cm-2, high fill factor of 0.846, and power conversion efficiency of 10%. With the Marcus model, in the BFBPD-PC61BM interface, the exciton-dissociation rate, kdis, was predicted to be 2.684×1013 s-1, which is as 3～5 orders of magnitude large as the decay (radiative and non-radiative) one (108～1010 s-1), indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61BM interface. Furthermore, by the molecular dynamics simulation, the hole mobility of BFBPD thin-film was predicted to be as high as 1.265×10-2 cm2·V-1·s-1, which can be attributed to its dense packing in solid state.
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