理论研究BBPQ-PC_(61)BM体系的光伏性质（英文）  

Theoretical Investigation on Photovoltaic Properties of the BBPQ-PC_(61)BM System

作　　者：赵蔡斌[1] 葛红光[1] 张强[1] 靳玲侠[1] 王文亮[2] 尹世伟[2] ZHAO Cai-Bin GE Hong-Guang ZHANG Qiang JIN Ling-Xia WANGWen-Liang YIN Shi-Wei(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 Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi＇an 710062, P. R. China)

机构地区：[1]陕西理工学院化学与环境科学学院,陕西省催化基础与应用重点实验室,陕西汉中723000 [2]陕西师范大学化学化工学院,陕西省大分子科学重点实验室,西安710062

出　　处：《物理化学学报》2016年第10期2503-2510,共8页Acta Physico-Chimica Sinica

基　　金：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);Education Department of Shaanxi Provincial Government Research Projects,China(16JK1142)~~

摘　　要：探索和制备具有高能量转换效率(PCE)的有机太阳能电池体系是有机电子学的重要领域和研究热点。本文利用量子化学和分子动力学计算结合Marcus-Hush电荷传输模型理论研究了BBPQ-PC_(61)BM(BBPQ:7,12-二((三异丙基甲硅烷基)乙炔基)苯并(g)吡啶并(2′,3′:5,6)吡嗪并(2,3-b)喹喔啉-2(1H)-酮;PC_(61)BM:(6,6)苯基-C_(61)-丁酸甲酯)体系的光伏性质。结果表明,BBPQ-PC_(61)BM体系具有相当大的开路电压(1.22V)、高的填充因子(0.90)和高的光电转换效率(9%-10%)。此外,本文研究还发现BBPQ-PC_(61)BM体系拥有中等大小的激子结合能(0.607eV),但相对较小的激子分离和电荷复合重组能(0.345和0.355eV)。借助于一个简单的分子复合物模型,本文预测BBPQ-PC_(61)BM体系的激子解离速率常数k_(dis)高达1.775×10^(13)s^(-1),而预测的电荷复合速率常数k_(dis)相当小(<1.0s^(-1)),这表明在BBPQ-PC_(61)BM相界面上,激子解离效率非常高。总之,理论研究表明,BBPQ-PC_(61)BM是一个非常有前途的有机太阳能电池候选体系,值得实验上做出进一步研究。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 1.775×10^13 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.

关 键 词：BBPQ PC61BM 理论研究 光伏性质 密度泛函理论 

分 类 号：O621.2[理学—有机化学] TM914.4[理学—化学]