Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells
Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells
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DOI：
10.1002/polb.24854
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发表时间：
2019-07
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影响因子：
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通讯作者：
Joydeep Munshi;Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Wei Chen;T. Chien;G. Balasubramanian
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文献类型：
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作者：
Joydeep Munshi;Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Wei Chen;T. Chien;G. Balasubramanian
基于半导体电子给体聚合物和电子受体富勒烯的体异质结（BHJ）作为有机太阳能电池（OSC）的潜在光活性层已被广泛研究。在实验研究中，聚（3-己基噻吩）（P3HT）聚合物几乎不是单分散的，因为合成高度单分散的聚合物混合物几乎是不可能实现的任务。然而，大多数计算工作都是基于 P3HT：苯基-C61-丁酸甲酯（P3HT：PCBM）的 OSC，通常考虑单分散 P3HT。在这里，共享 BHJ 的溶剂蒸发和热退火过程的粗粒度分子动力学模拟结果，描述了分子量变化（也称为多分散性）对活性层形态的影响。结果证实，多分散性有利于电荷分离，因为观察到界面面积随着分散性的提高而增加。另一方面，渗透和取向张量的计算表明，为了实现最佳电荷传输，应保持一定的多分散指数在 1.05 至 1.10 之间。最重要的是，这些结果指出，在基于聚合物的 OSC 的计算研究中应考虑多分散性。 © 2019 Wiley periodicals, Inc. J. Polym。科学，B 部分：聚合物。物理学.2019,57, 895–903
Bulk heterojunctions (BHJs) based on semiconducting electron–donor polymer and electron–acceptor fullerene have been extensively investigated as potential photoactive layers for organic solar cells (OSCs). In the experimental studies, poly‐(3‐hexyl‐thiophene) (P3HT) polymers are hardly monodisperse as the synthesis of highly monodisperse polymer mixture is a near impossible task to achieve. However, the majority of the computational efforts on P3HT: phenyl‐C61‐butyric acid methyl ester (P3HT:PCBM)‐based OSCs, a monodisperse P3HT is usually considered. Here, results from coarse‐grained molecular dynamics simulations of solvent evaporation and thermal annealing process of the BHJ are shared describing the effect of variability in molecular weight (also known as polydispersity) on the morphology of the active layer. Results affirm that polydispersity is beneficial for charge separation as the interfacial area is observed to increase with higher dispersity. Calculations of percolation and orientation tensors, on the other hand, reveal that a certain polydispersity index ranging between 1.05 and 1.10 should be maintained for optimal charge transport. Most importantly, these results point out that the consideration of polydispersity should be considered in computational studies of polymer‐based OSCs. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys.2019,57, 895–903