Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVs

Organic photovoltaic materials (OPVs), with low cost and structure flexibility, are of great interest and importance for their application in solar cell device development. However, the optimization of new OPV structures and the study of the structure arrangements and packing morphologies when materials are blended takes time and consumes raw materials, thus theoretical models could be of considerable value. In this work, we performed molecular dynamics simulations of present OPVs to understand the morphological packing of the donor–acceptor (DA) phases and DA heterojunction during evaporation and annealing processes, following inter and intramolecular properties like frontier orbitals, π–π stacking, coordination, distances, angles, and aggregation. Our considered donor molecules were selected from already proved experimental studies and also from predicted optimal compounds, designed through high throughput studies. The acceptor molecule employed in all our studied systems was PCBM ([6,6]-phenyl-C61-butyric acid methyl ester). Furthermore, we also analyze the influence of including different lateral aliphatic chains on the structural properties of the resulting DA packing morphologies. Our results can guide the design of new OPVs and subsequent studies applying charge transport and charge separation models.