Creativity Extension: DMREF: Collaborative Research: Organic Semiconductors by Computationally Accelerated Refinement (OSCAR): CFDA 47.041

Organic semiconductors offer key advantages for emerging electronic and photonic devices, provided they can meet the appropriate metrics for performance, stability, processability, and cost. These materials are already seeing commercial application in displays both as the emissive component and in the backplane transistor arrays for flexible displays, and organic photovoltaics show promise in building- integrated power generation. Nevertheless, OSC development has been, and still is, dominated by trial- and-error approaches of derivative synthesis, screening, and optimization, with computation and theory mostly used to enhance understanding at various stages. While there are some large-scale computational efforts and databases to predict electronics and optical properties of prospective OSCs, these efforts generally do not account for the critical links among molecular design, processing, and solid-state structural order that ultimately control OSC electronic and photophysical properties. The initial OSCAR project formed a tight feedback loop among molecular design and synthesis, materials processing and characterization, device testing and optimization, multiscale theory and computation, and large-scale data creation and curation, to deliver high performance OSCs along with design rules and computational techniques widely applicable to the relevant material class. The resulting collection of structural and electronic data will not be further expanded to determine olecu and so state descriptors for crystal packing in OSCs to enable machine learning algorithms for OSC design, beginning with prediction of solid state order and optimizing electronic properties by fine-tuning that order. Because we have already identified and implemented a route to a new high-performance OSC class, this iteration of the OSCAR effort will expand our structural database to focus on the next criteria required for commercialization, including stability enhancement, implementation of methods for large-area processing of high-quality firms.