Abstract
The energy loss of hole-charge transfer in nonfullerene-acceptor (NFA) organic solar cells has been significantly reduced by minimizing their interfacial energy offset to near-zero and negative values. However, the physical mechanism of highly efficient hole-charge transfer in these conditions has not been fully addressed. In this work, we theoretically clarify that a moving hole charge along the polymer-donor and NFA interface, generated from the spontaneous dissociation of NFA molecular excited states, tends to transfer from NFA molecules to polymer-donor to keep moving, even their interfacial energy offset is chosen as a negative value. This dynamic viewpoint revises the conventional static viewpoint about the dependence of hole-charge transfer upon the interfacial energy offset. In addition, considering the polaron effect in organic molecules with a hole charge generated, we redefine the interfacial energy offset and further consider the effects of the NFA molecular electron-lattice interaction and lattice elastic constant on the hole-charge transfer.
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