Materials genome approach to organic ferroelectrics and piezoelectrics

Abstract

We are implementing a materials genome strategy to discover or create new organic advanced functional materials. We are most interested in ferroelectric, piezoelectric and related properties. The three main components of the research are theory, synthesis, and measurement. The two main thrusts of the theory component are first-principles calculations, and data mining of archives such as the Cambridge Crystallographic Database (CCD) for organic compounds of interest. Novel formulations, including thin films, and new co-crystals of known electroactive organic components are also being investigated. Organic chemistry has historically not been as concerned with the electrical and mechanical properties of organic structures. This gives substantial weight to functional properties as a guide to the synthetic approach. Using this approach, we have identified several candidates. Of these, we have been able to successfully identify two new organic materials, both with electromechanical responses.