A rational co-design approach to the creation of new dielectric polymers with high energy density

In order to interface power sources with any electrical load, energy storage and conversion are important components. The ability to store electrical energy is essential in many applications. Dielectric materials with high electric energy density are essential components in modern power electronics such as pulsed power systems and switched mode power supplies. The current state-of-the-art film capacitor is biaxially oriented polypropylene that has a breakdown strength of >730 MV/m and low dielectric loss of <;0.0002 at 1 kHz, but suffers a low dielectric constant of 2.2. Novel dielectric materials for film capacitors were synthesized with guidance from a high throughput hierarchal modeling scheme, which involved combinatorial exploration based on density functional theory computations followed by successive screening. As a result, several organic polymers consisting of polythioureas and polyimides have been identified, synthesized, and characterized along with a new class of organometallic polymers. A fundamental understanding of the correlation between materials' molecular and micro structures and their electrical characteristics in the presence of various intrinsic and extrinsic factors is essential to the basic research for the design of new dielectric materials.