DMREF: Collaborative Research: Achieving Multicomponent Active Materials through Synergistic Combinatorial, Informatics-enabled Materials Discovery

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Non-technical: Affordable, low-cost flexible electronics will revolutionize how society thinks about and uses devices in applications ranging from energy storage and conversion, displays, or sensors for environmental and health monitoring. Conjugated polymers can provide the key functional component for electrical performance; however, control of the thin-film, active-layer morphology presents a key challenge. This Designing Materials to Revolutionize and Engineer our Future (DMREF) project merges knowledge from polymer design, synthesis and processing, high-throughput combinatorial materials discovery, multiscale materials simulation, and materials informatics to stimulate the discovery of new generations of flexible, stretchable and high-temperature semiconductors enabled by blends of conjugated polymers and electrically inert polymers that exhibit unprecedented and robust performance. The discoveries will enable the widespread commercialization and utilization of flexible electronics. In addition, the project will develop generalizable materials genome methods for integration of high-throughput experiment and informatics in organic electronic systems. Students participants will realize multidisciplinary benefits. They will be cross-trained and have opportunities to expand their knowledge and experience through relevant additional collaborations; and they will be encouraged to participate in broadening experiences, such as industrial internships, teaching practicums and energy policy courses, based on individual interests and career goals. The PIs will build upon existing mentoring programs for female graduate students, using ongoing monthly lunch groups as a hub to provide professional development and leadership opportunities for students, expanding its reach through additional programs, including seminar speakers and panel discussions.Technical: Affordable, low-cost flexible electronics will revolutionize how society thinks about and uses devices in applications ranging from energy storage and conversion, displays, or sensors for environmental and health monitoring. However, satisfying the functional and economic requirements of target applications and the constraints of large-scale solution-based additive fabrication processes requires increasingly complex solution formulations. Dilution of the active semiconducting polymer in an insulating matrix is an exciting and emerging opportunity to achieve the desired functional attributes in an economically viable approach. In that regard a key challenge is control of the thin-film, active-layer morphology to achieve exceptional levels of charge transport performance that will be imperative for envisioned applications. Here, new polymer chemistry is combined with materials modeling to explore electronic properties and molecular scale interactions and dynamics in solution and blends to inform high-throughput experiments. These data will then serve as the key inputs of materials informatics approaches that will establish critical connections among composition, structure and processing. The objective is to build the materials genome that will provide knowledge to inform materials development at all stages along the structure-processing-function paradigm. The project will create a holistic foundation connecting molecular structure to polymer chain dynamics from the solution level to solidified thin-film morphology to electronic performance; and motivate the realization of ubiquitous, cost-effective and sustainable organic electronics.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.