Relating Molecular Morphology to Mesoscale Device Performance Characteristics

Solution-processed organic semiconductors promise to be attractive alternatives to conventional inorganics for use in electronic devices where large-scale, inexpensive production is a priority. The electronic properties of these materials are strongly dependent on the molecular morphology, which is dictated by the material and processing choices. For such materials to ubiquitously replace inorganic semiconductors, it is critical to elucidate the links between molecule conformation on the Angström lengthscales and subsequent device performance over hundreds of nanometers.
We propose an open-source computational pipeline MorphCT that combines molecular dynamics, quantum chemical, and kinetic Monte Carlo simulations to explore the important length- and time-scales for a variety of different molecules. We are able to replicate experimental diffusive carrier mobility trends for ordered and disordered systems. Additionally, we combine donor and acceptor molecular morphologies to construct a thin-film photovoltaic device without the use of a periodically repeating supercell. By incorporating the important kinetic processes into our code, we can obtain spectroscopy data, J-V curves, fill-factors, and device efficiencies for our toy systems, for comparison to experiment.