Morphological Stability of Organic Photovoltaics: Coarse‐grained Molecular Dynamics Simulation Studies

We have performed coarse-grained molecular dynamics simulations of organic photovoltaic (OPV) 5wcells consisting of poly(3-hexyl-thiophene) (P3HT), phenyl-C61-butyric acid methyl ester (PC61BM), and phenyl-C71-butyricacid methyl ester (PC71BM) to investigate the effects of the solvent evaporation rate and the number of components in the morphological stability of OPV. Two different solvent evaporation processes were employed in this study. In the instantaneous solvent removal process, unstable pores are formed because of the slow translational relaxation of the electron receptors. In case of the gradual solvent removal process, the stable film formation is observed without any pore. In addition, the ternary OPV system shows better stability than binary systems by slowing down the phase separation.