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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。
Exploration and preparation of organic solar cell system with high energy conversion efficiency (PCE) are important fields and research hotspots of organic electronics. In this paper, quantum chemistry and molecular dynamics calculations combined with the Marcus-Hush charge transport model theory of BBPQ-PC_ (61) BM (BBPQ: 7,12- bis ((triisopropylsilyl) ethynyl) (61) BM: (6,6) Phenyl- (6,6) -piperidin-2-yl) C_ (61) - methyl butyrate) system. The results show that the BBPQ-PC61 BM system has considerable open circuit voltage (1.22V), high fill factor (0.90) and high photoelectric conversion efficiency (9% -10%). In addition, the present study also found that the BBPQ-PC61 (61) BM system possesses medium-sized exciton binding energy (0.607eV) but relatively small exciton separation and charge recombination energy (0.345 and 0.355eV). With a simple molecular complex model, we predict that the extinction rate constant k dis for the BBPQ-PC 61 matrix will be 1.775 × 10 13 s -1 and the predicted charge The complex rate constant k dis is relatively small (<1.0 s -1), indicating that the exciton dissociation efficiency is very high at the BBPQ-PC 61 phase interface. In conclusion, theoretical studies show that BBPQ-PC61 (61) BM is a very promising candidate for organic solar cell system and it is worth to further study experimentally.