Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains
Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains
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DOI：
10.3390/polym10121358
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发表时间：
2018-11
期刊：
影响因子：
5
通讯作者：
Evan D Miller;Matthew L Jones;Eric Jankowski
中科院分区：
文献类型：
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作者：
Evan D Miller;Matthew L Jones;Eric Jankowski
评估新的，有前途的有机分子，使下一代有机光电器件的电荷载流子传输性能的评估是必要的通过半导体介质。在这项工作中，我们利用量子化学计算（QCC）和动力学蒙特卡罗（KMC）模拟预测的零场空穴迁移率的基准聚合物聚（3-己基噻吩）的100个形态，不同的模拟体积，结构顺序，和链长多分散性。单分散链的形态先前使用优化的分子动力学力场生成，并表示纳米结构顺序的光谱。我们发现，结合考虑的骨干集群和系统范围内的障碍所产生的侧链构象与空穴流动性。此外，我们表明，强烈互连的噻吩骨干所需的有效的电荷传输。这明确地表明了“纽带”在P3 HT中实现移动的收费方面所发挥的作用。通过在多个长度和时间尺度上结合QCC和KMC，我们证明了现在可以常规地探测分子纳米结构和器件性能之间的关系。
Evaluating new, promising organic molecules to make next-generation organic optoelectronic devices necessitates the evaluation of charge carrier transport performance through the semi-conducting medium. In this work, we utilize quantum chemical calculations (QCC) and kinetic Monte Carlo (KMC) simulations to predict the zero-field hole mobilities of ∼100 morphologies of the benchmark polymer poly(3-hexylthiophene), with varying simulation volume, structural order, and chain-length polydispersity. Morphologies with monodisperse chains were generated previously using an optimized molecular dynamics force-field and represent a spectrum of nanostructured order. We discover that a combined consideration of backbone clustering and system-wide disorder arising from side-chain conformations are correlated with hole mobility. Furthermore, we show that strongly interconnected thiophene backbones are required for efficient charge transport. This definitively shows the role “tie-chains” play in enabling mobile charges in P3HT. By marrying QCC and KMC over multiple length- and time-scales, we demonstrate that it is now possible to routinely probe the relationship between molecular nanostructure and device performance.