Organic polymers are pervasive in modern everyday life, and they have enabled advances in areas ranging from health care to computer technology. The great promise of polymers is their versatility. For example, recent systems have been designed to conduct electricity. Conducting polymers are potential game-changers because they can be dissolved in solvents and printed like inks on flexible substrates for low-cost electronics and sensors. Fabrication of electronic devices using conducting polymers requires the ability to predict how the printing process affects their performance. The PIs and students on this project will develop new materials using an approach in which computational methods guide the design and accelerate the discovery of high performance conducting polymers. The project has significant impact on the future scientific and engineering workforce with graduate student researchers gaining critical new skills in combining computer simulations and physical experiments. The research team will also perform outreach to the public through educational activities in local K-12 schools.
Charge transport in semiconducting polymers is typically described as two-dimensional due to the molecular packing structure in many ordered materials. Recent observations suggest that hierarchical nanostructures form in semiconducting polymers and suggest the possibility of multi-dimensional transport pathways. This project aims to accelerate discovery of materials through feedback between computational and experimental results. The research team will develop highly efficient computational methodologies to predict processing methods and materials that lead to hierarchical 3D transport pathways. A goal of the research is to develop new computational methodologies for massively parallel computations to take advantage of advances in computational hardware. New conjugated polymers will be designed with guidance from theory, and physical measurements will be made to benchmark the computational framework, in order to understand the evolution of structure during solution casting. Scalable models to understand the role of domain boundaries in charge transport in semiconducting polymers will be developed using structural maps from electron microscopy. Open source codes and large datasets for benchmarking computational studies of charge transport in semiconducting polymers are a focus of the research.
