The rational design of polyurea & polyurethane dielectric materials

When designing polymeric capacitors, it is important to understand the structure–property relationship between chemical functionalities and dielectric properties to tailor materials for specific applications in terms of dielectric constant, dielectric loss, band gap, breakdown strength, etc. Herein, we report a clear structure–property relationship with dielectric constant and dielectric loss in a series of polyurea and polyurethane thin films. We demonstrate that the dielectric constant systematically increases and the dielectric loss decreases as the number of carbons between polarizable functional groups decreases. Our syntheses are guided with data obtained from high-throughput density functional theory calculations. By modeling 382 polymer systems, we have determined that a dielectric constant >4 is achieved with at least one aromatic group and at least one of the following moieties: –NH–, –C(O)–, or –O–.