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In this work, we analyzed a dataset formed by 566 donor/acceptor pairs, which are part of organic solar cells recently reported. We explored the effect of different descriptors in machine learning ...

Charge dissociation in the active layer is one of the key factors for the power conversion efficiency of bulk heterojunction organic solar cells (OSCs). Numerous charge-transfer mechanisms have been proposed based on one of few microscopic models. Here, we would explore possible charge-transfer mechanisms for 155 models of donor/acceptor (D/A) interfaces, built via materials DCV-1 and C60 as the donor and acceptor, respectively. After the calculations of the key parameters related to the charge dissociation and a statistical analysis for the correlation between these parameters were carried out, we can obtain a more robust description of the charge dissociation in practical OSCs. The complicated relationship among the key parameters not only illustrates the important correlation between the D/A stacking pattern and charge-transfer mechanism but also suggests that different charge-transfer mechanisms take place more likely depending on the specific arrangements of the donor and acceptor.