Mesoscopic conductivity and trap distribution characteristics in the interfacial region of polypropylene/MgO nanocomposites with high energy storage density

Polymer dielectric materials are crucial for storage devices in power and electronic systems, as well as electric vehicles, due to their high energy density and fast discharge rates. Polymer nanocomposites (PNCs) possess superb electrical and energy storage properties, making them highly promising as next-generation thin-film dielectrics for energy storage. The excellent performance of PNCs derive from the interfacial region introduced by nano-doping. However, the current measurement equipment and technology make it difficult to accurately obtain the mesoscopic scale distribution characteristics of the conductivity of the interfacial region, and are also impossible to clarify the formation mechanism of deep traps in the interfacial region. We employed high-throughput simulation and experiment to investigate the mesoscopic conductivity and trap distribution properties of the interfacial region in PNCs. Furthermore, we developed a three-dimensional mesoscopic conductivity distribution simulation model of PNCs containing polymer matrix, nanoparticles, and interfacial region. The interfacial region size and conductivity distribution of the PNCs were determined by comparing with the experimental results, and the mesoscopic distribution characteristics of the interfacial traps in PNCs were obtained. It is proved that the nanofillers form a condensed structure with high order and compactness by restraining the movement of molecular chains, which deepens the trap energy in the interfacial region and restricts the free volume expansion. This results in the formation of interfacial regions with low conductivity, contributing to enhancing energy storage performance.