Blends of poly(3-alkylthiophene) and 6,6-phenyl-C61-butyric acid methyl ester for organic photovoltaic cell applications: Multi-scale modeling approach

HJ Yoo and KC Kim and SS Jang, COMPUTATIONAL MATERIALS SCIENCE, 126, 299-307 (2017).

DOI: 10.1016/j.commatsci.2016.10.004

The interface-to-volume ratio of the structure and the transport property of the charge careers are the two main factors affecting the photovoltaic cell performance. In this study, the blends of poly(3-alkylthiophene) (P3AT) (A denotes H, N, and D for hexyl, nonyl, and dodecyl, respectively) and 6,6 phenyl-C-61-butyric acid methyl ester (PCBM) are investigated to understand the effect of the variation of molecular structure of the thiophene-based polymer in the active layer on the two main factors. First, we develop well-designed coarse- grained models to efficiently describe P3AT-PCBM systems. Next, the coarse-grained molecular dynamics simulations are performed to investigate the structural properties of three coarse-grained active layer systems, P3AT-PCBM. We conclude from our simulated analysis that the P3HT-PCBM system will provide the structurally optimized condition for the best photovoltaic cell performance. This is evidenced by two observations: (1) P3HT exhibits a good contact with PCBM in molecular level and (2) the P3HT-PCBM system forms a well-organized molecular network in each of the electron donor and accepter phases. (C) 2016 Elsevier B.V. All rights reserved.

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