题目：

Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory

作者：

Chunmiao Du, Yujin Ji, Junwei Xue, Tingjun Hou, Jianxin Tang, Shuit-Tong Lee & Youyong Li

单位：

Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou 215123, China.

摘要：

The morphology of active layers in the bulk heterojunction (BHJ) solar cells is critical to the performance of organic photovoltaics (OPV). Currently, there is limited information for the morphology from transmission electron microscopy (TEM) techniques. Meanwhile, there are limited approaches to predict the morphology /efciency of OPV. Here we use Dissipative Particle Dynamics (DPD) to determine 3D morphology of BHJ solar cells and show DPD to be an efcient approach to predict the 3D morphology. Based on the 3D morphology, we estimate the performance indicator of BHJ solar cells by using graph theory. Specifcally, we study poly (3-hexylthiophene)/[6, 6]-phenyl-C₆₁butyric acid methyl ester (P3HT/PCBM) BHJ solar cells. We fnd that, when the volume fraction of PCBM is in the region 0.4 ∼ 0.5, P3HT/PCBM will show bi-continuous morphology and optimum performance, consistent with experimental results. Further, the optimum temperature (413 K) for the morphology and performance of P3HT/PCBM is in accord with annealing results. We fnd that solvent additive plays a critical role in the desolvation process of P3HT/PCBM BHJ solar cell. Our approach provides a direct method to predict dynamic 3D morphology and performance indicator for BHJ solar cells.

影响因子：

5.578

分区情况：

2区

链接：

http://www.nature.com/articles/srep16854