ИСТИНА

Polymer based solar cells (PSC) have attracted great interest as a perspective replacement for inorganic solar cells due to their lightweight, low-cost and easy manufacturing. Single layer PSC are made by sandwiching a layer of organic optoelectronic materials between two conductors. The mixtures of conjugated copolymers (CP) and inorganic nanoparticles (NPs) are considered as promising materials for a photoactive layer (PAL), which can be prepared by spin casting of a solvent-based dispersion of CP and NPs. The forming morphology of the PAL is critical for performance of PSC. Therefore, it is important to carry out a preliminary study of such materials for the subsequent design of the PAL with high energy conversion efficiency. It is supposed that a bicontinuous, interconnected, well phase-separated morphology of electron donor and acceptor phases can be optimal for transport of holes and electrons respectively. The results presented in this report anticipate our experimental studies on design of the PAL in the bulk heterojunction polymer solar cell based on conjugated polymer/semiconducting nanoparticles mixtures. We discuss our working concept of how to obtain well-organized current-conducting paths within the PAL. To achieve this goal, we survey an idea of using the fact that depending on the chemical structure of AB diblock copolymer, the thermodynamically stable domains with cubic symmetry of the double gyroid type, having three-dimensional periodicity in space, can be formed during microphase separation of A and B blocks. Therefore, the solar cell devices, in which these structures are formed, will have well-organized separate paths for transport of electrons and holes and, as a result, the high power conversion efficiency. We checked this idea in the framework of the mesoscale simulations with using dissipative particle dynamics methods. We demonstrate that by the choice of the type of surface modifier of NPs (which controls the compatibility of NPs with the polymer matrix), of the chemical structure of the conjugated copolymer blocks and of their length, we can control the morphology of the photoactive layer of SC devices. The values of parameters at which the domains with cubic symmetry and percolation for all components are formed, can serve as a reference points for the experimental syntethis of CP to obtain PAL with the optimal mesh of electrically conductive paths needed to create highly efficient PSC device. This work was performed using the resources of the Supercomputer Center of the M.V. Lomonosov Moscow State University with the financial support of the Russian Science Foundation (Project No. 17-53-52009) and the Ministry of Science and Technology of Taiwan (Project MOST 106-2923-E007-001-MY3).