Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (10): 2503-2510.doi: 10.3866/PKU.WHXB201607051

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Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC61BM System

Cai-Bin ZHAO1,*(),Hong-Guang GE1,*(),Qiang ZHANG1,Ling-Xia JIN1,Wen-Liang WANG2,Shi-Wei YIN2   

  1. 1 Shaanxi Province Key Laboratory of Catalytic Fundamentals and Applications, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723000, Shaanxi Province, P. R. China
    2 Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, P. R. China
  • Received:2016-05-13 Published:2016-09-30
  • Contact: Cai-Bin ZHAO,Hong-Guang GE;
  • Supported by:
    The project was supported by the National Natural Science Foundation of China(21373132,21502109);Doctor Research Start Foundation of Shaanxi University of Technology, China(SLGKYQD2-13,SLGKYQD2-10,SLGQD14-10);and Education Department of Shaanxi Provincial Government Research Projects, China(16JK1142)


Exploring and fabricating organic solar cell devices with the high power conversion efficiency (PCE) has kept a major challenge and hot topic in organic electronics research. In this study, we have used quantum chemical and molecular dynamics calculations in conjunction with the Marcus-Hush charge transfer model to investigate the photovoltaic properties of BBPQ-PC61BM. The results revealed that the BBPQ-PC61BM (BBPQ:7,12-bis((triisopropylsilyl)-ethynyl)benzo(g)pyrido(2',3':5,6)pyrazino(2,3-b)quinoxalin-2(1H)-one; PC61BM:(6, 6)-phenyl-C61-butyric acid methyl ester) system theoretically possesses a large open-circuit voltage (1.22 V), high fill factor (0.90), and high PCE of 9%-10%. The calculations also reveal that the BBPQ-PC61BM system has a medium-sized exciton binding energy (0.607 eV), with relatively small reorganization energies (0.345 and 0.355 eV) for its exciton-dissociation and charge-recombination processes. Based on a simplified molecular complex, the exciton dissociation rate constant, kdis, was estimated to be as large as 1.775×1013 s-1 at the BBPQPC61BM interface. In contrast, the charge-recombination rate constant, krec, was very small under the same conditions (<1.0 s-1), which indicated a rapid and efficient exciton-dissociation process at the donor-acceptor interface. Overall, our calculations show that the BBPQ-PC61BM system is a very promising organic solar cell system that is worthy of further research.

Key words: BBPQ, PC61BM, Theoretical investigation, Photovoltaic property, Density functional theory


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