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[摘要]：We combine atomistic simulation with mesoscale simulation to predict the morphology of bulk heterojunction (BHJ) solar cells. We show that good morphology is formed for weight fraction of PCBM in the region of 0.41-0.62 for poly(3-hexylthiophene)/[6,6]-phenyl-C-61 butyric acid methyl ester BHJ solar cells, which agrees with experimental results. Our simulation results indicate that the enhanced phase separation is achieved by increasing the temperature, which is consistent with transmission electron microscopy results. We find that Flory-Huggins parameter (chi) > 1 is required for phase separation and good morphology. Our simulation method is useful for predicting the morphology of BHJ polymer solar cells. (C) 2012 American Institute of Physics. [doi:10.1063/1.3681947] |
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