有机光伏电池微观形貌预测的新方法以及高效稳定光伏电池的优化设计

体异质结聚合物太阳能电池具有价格低、溶液制备、柔性等优点，它的效率很大程度取决于光活性层的形貌。本项目书提出了通过结合原子尺度模拟和介观尺度模拟来预测体异质结聚合物太阳能电池的形貌的新方法。新方法可以成功的预测影响形貌的重要参数，包括组成比、温度，并给出了实验中不能得到的参数的合理值，如Flory-Huggins相互作用参数等等，对设计BHJ聚合物太阳能电池提供了很好的参数调节方法，包括溶剂效应、添加剂、分子化学结构、多元组分的混合等不同参数，从而可以提供设计高效稳定的有机光伏电池的理论基础。本项目书提供了一个崭新的和可行的预测有机光伏电池微观形貌的模拟方法，为从头设计有机光伏电池提供了分子尺度的重要环节，通过和已有的Monte Carlo方法和drift-diffusion方法相结合，可以形成一个完善的多尺度的有机光伏电池的模拟流程，从而为设计高效稳定的有机光伏电池提供了坚实的理论基础。

The bulk heterojunction polymer solar cells are superior due to low price, solution preparation, flexibility, etc. Its efficiency largely depends on the morphology of the photoactive layer. This project proposes a new method to predict the morphology of bulk heterojunction polymer solar cells through a combination of atomic-scale simulation and mesoscopic simulation. The new method can successfully predict the parameters influencing the morphology, including the composition ratio, temperature, and the parameters not available from experiments, such as the Flory-Huggins parameters, etc. The new method provides a useful filter for designing new high efficient and stable BHJ polymer solar cells, which provides the effect of solvents, additives, molecular topology, composition ratios, etc. This project offers a new feasible protocol to predict the morphology of the organic photovoltaic cells, and provides the key tool at molecular level for designing organic photovoltaic cells. By combing with Monte Carlo methods and the drift-diffusion methods, this project forms a complete multi-scale protocol to simulate organic photovoltaic cells, which provides a solid theoretical foundation for the design of highly efficient and stable organic photovoltaic cells.