A single junction solar cell can possess a theoretical maximum efficiency of 33.7%; the closer solar cells are to this value, the harder it is to improve efficiency. Organic photovoltaics (OPVs)—solar materials made from organic compounds—have recently gained interest in scientific and industrial communities because of their increasing performance in power conversion efficiency. In addition, OPVs can be manufactured inexpensively, thus possessing an energy payback time that outperforms other solar cells. Their potential low cost comes from a combination of inexpensive manufacturing techniques like roll-to-roll and screen printing, low-cost raw materials, and the materials’ ability to self assemble under ambient conditions. Our lab generates Molecular Dynamic (MD) simulations and uses analysis techniques such as radial distribution functions (RDF), mean square displacement (MSD) plots, and diffraction patterns for different organic molecules under varying conditions to identify the most robust morphologies for self-assembly and charge transport. Our results reveal promising active layer candidates possessing the characteristics of effective charge transport and close packing of layers that are desired for future organic solar cells.