Distinct Photovoltaic Performance of Hierarchical Nanostructures Self-Assembled from Multiblock Copolymers.

We applied a multiscale approach coupling dissipative particle dynamics method with a drift-diffusion model to elucidate the photovoltaic properties of multiblock copolymers consisting of alternating electron donor and acceptor blocks. A series of hierarchical lamellae-in-lamellar structures were obtained from the self-assembly of the multiblock copolymers. A distinct improvement in photovoltaic performance upon the morphology transformation from lamella to lamellae-in-lamella was observed. The hierarchical lamellae-in-lamellar structures significantly enhanced exciton dissociation and charge carrier transport, which consequently contributed to the improved photovoltaic performance. On the basis of our theoretical calculations, the hierarchical nanostructures can achieve much enhanced energy conversion efficiencies, improved by around 25% compared with that of general ones, through structure modulation on the number and size of the small-length-scale domains via the molecular design of multiblock copolymers. Our findings are supported by recent experimental evidence and provide guidance for designing advanced photovoltaic materials with hierarchical structures.