Controlling Morphology of the Polymer Photoactive Layer in Photovoltaic Elements: Mesoscopic Simulation

A concept of fabrication of well-organized conductive pathways in CP/NP blends in photovoltaic devices. It is assumed that to succeed in this task, one can use the property of AB diblock copolymers that, depending on the chemical structure of A and B blocks and the ratio between their lengths, these copolymers undergo microphase separation in bulk to form thermodynamically stable domains of cubic symmetry with 3D periodicity. Using a mesoscale simulation technique, we demonstrated that the morphology of the photoactive layer of photovoltaic devices can be controlled by selecting the surface NP modifier (responsible for the compatibility of NPs with the polymeric matrix), the chemical structure of the blocks of a conjugated copolymer, and their length.