Citation: ZHAO Cai-Bin, GE Hong-Guang, ZHANG Qiang, JIN Ling-Xia, WANGWen-Liang, YIN Shi-Wei. Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC₆₁BM System[J]. Acta Physico-Chimica Sinica, ;2016, 32(10): 2503-2510. doi: 10.3866/PKU.WHXB201607051 shu

Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC₆₁BM System

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 Date: 13 May 2016
Revised Date: 4 July 2016

Fund Project: 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, k_dis, was estimated to be as large as 1.775×10¹³ s^-1 at the BBPQPC₆₁BM interface. In contrast, the charge-recombination rate constant, k_rec, 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.
- BBPQ,
- PC₆₁BM,
- Theoretical investigation,
- Photovoltaic property,
- Density functional theory
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC61BM System

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通讯作者: 陈斌, bchen63@163.com

Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC₆₁BM System