A graph based approach to model charge transport in semiconducting polymers
A graph based approach to model charge transport in semiconducting polymers
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DOI：
10.1038/s41524-022-00714-w
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发表时间：
2022-03-11
影响因子：
9.7
通讯作者：
Ganapathysubramanian, Baskar
中科院分区：
文献类型：
--
作者：
Noruzi, Ramin;Lim, Eunhee;Ganapathysubramanian, Baskar
分子固体中的电荷传输，如半导体聚合物，在几个长度尺度上受到堆积和结构顺序的强烈影响。对这些现象进行建模的传统方法从分析模型到使用量子力学计算的数值模型。虽然分析方法不能解释详细的结构效应，但数值模型对于详尽(且具有统计意义)的分析来说是昂贵的。在这里，我们报告了一种可计算可扩展的方法，利用图论来探索分子有序对电荷迁移率的影响。该模型准确地再现了向列相和各向同性体系中输运的分析结果，以及聚合物载流子迁移率与取向关联长度关系的实验结果。我们进一步模拟了半导体聚合物中的缺陷分布(相关和不相关)如何改变迁移率，预测了迁移率急剧下降的临界缺陷密度。这项工作使电荷迁移率半导体聚合物器件的快速(且可计算扩展)评估成为可能。
Charge transport in molecular solids, such as semiconducting polymers, is strongly affected by packing and structural order over several length scales. Conventional approaches to modeling these phenomena range from analytical models to numerical models using quantum mechanical calculations. While analytical approaches cannot account for detailed structural effects, numerical models are expensive for exhaustive (and statistically significant) analysis. Here, we report a computationally scalable methodology using graph theory to explore the influence of molecular ordering on charge mobility. This model accurately reproduces the analytical results for transport in nematic and isotropic systems, as well as experimental results of the dependence of the charge carrier mobility on orientation correlation length for polymers. We further model how defect distribution (correlated and uncorrelated) in semiconducting polymers can modify the mobility, predicting a critical defect density above which the mobility plummets. This work enables rapid (and computationally extensible) evaluation of charge mobility semiconducting polymer devices.