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From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells

机译：从分子堆积结构到电子过程：有机太阳能电池的理论模拟

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摘要

Molecular packing structures in the active layers have a crucial impact on the electronic processes for organic solar cells. To date, however, it is still difficult to probe molecular self-assembling and packing structures at the atomic level by experimental techniques, which is hindering reliable understanding of the structure-property relationship. Accordingly, theoretical simulations provide a useful tool and are becoming more and more important. Here, recent advances in theoretical simulations for organic solar cells are reviewed. First, a brief introduction of theoretical methodologies, including the strategies of molecular dynamics simulations of active-layer processing procedures and quantum-chemical methods for calculating electron transfer processes, is given. Then, the influences of molecular packing structures on charge generation, charge recombination, and charge transport are analyzed and discussed from a theoretical perspective. Finally, prospects and challenges are pointed out for theoretical prediction of the electrical characteristics and photoelectric conversion efficiencies of organic solar cells from molecular structures.
机译：活性层中的分子堆积结构对有机太阳能电池的电子工艺具有至关重要的影响。然而，迄今为止，仍然难以通过实验技术在原子水平上探测分子的自组装和堆积结构，这妨碍了对结构-性质关系的可靠理解。因此，理论模拟提供了有用的工具，并且变得越来越重要。在此，对有机太阳能电池的理论仿真的最新进展进行了综述。首先，简要介绍了理论方法，包括活性层处理程序的分子动力学模拟策略和计算电子转移过程的量子化学方法。然后，从理论的角度分析和讨论了分子堆积结构对电荷产生，电荷重组和电荷迁移的影响。最后，从分子结构对有机太阳能电池的电特性和光电转换效率进行理论预测指出了前景和挑战。

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