ИСТИНА

This report discusses the problems of design of computer models for simulations of the photoactive layer of polymer solar cells. There are several challenges here. Crystalline domains, which strongly influence PhL properties, are formed in conjugated polymers due to π-π stacking interactions. However, at present, computer simulation methods have very limited possibilities for constructing models of polymeric materials, taking into account π-π interactions driven self-assembly processes. This problem is especially acute for mesoscopic methods that allow the study of polymeric materials at relatively large length and time scales. In this report, we propose a method for taking into account π-π stacking interactions in mesoscale models and check it in the framework of the dissipative particle dynamics method. As prototypes of polymer model, we use poly(3-hexylthiophene-2,5-diyl) (P3HT), poly(3-2-methylbutylthiophene) (P3MBT), poly(3-2-metilpentilthiophene) (P3MPT).