title: Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory.
abstract: 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 /efficiency of OPV. Here we use Dissipative Particle Dynamics (DPD) to determine 3D morphology of BHJ solar cells and show DPD to be an efficient approach to predict the 3D morphology. Based on the 3D morphology, we estimate the performance indicator of BHJ solar cells by using graph theory. Specifically, we study poly (3-hexylthiophene)/[6, 6]-phenyl-C61butyric acid methyl ester (P3HT/PCBM) BHJ solar cells. We find 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 find 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.
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Chunmiao
authors.initials: C
authors.lastname: Du
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Yujin
authors.initials: Y
authors.lastname: Ji
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Junwei
authors.initials: J
authors.lastname: Xue
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Tingjun
authors.initials: T
authors.lastname: Hou
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Jianxin
authors.initials: J
authors.lastname: Tang
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Shuit-Tong
authors.initials: ST
authors.lastname: Lee
authors.affiliation: Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, P.R. China.
authors.forename: Youyong
authors.initials: Y
authors.lastname: Li