Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Abstract

AbstractOrganic ionic plastic crystals (OIPCs) are one of promising solid‐state electrolytes (SSEs) for all‐solid‐state batteries. OIPCs consist of organic ions that form crystalline solid phases. It is a challenging but critical task in the development of SSEs to improve the ion conductivity of lithium ions in such crystalline solid phases. We discuss our recent simulation studies on the transport mechanism of ions in OIPCs and show that the dynamic heterogeneity should be a key to the transport mechanism. We aim to show that both translational and rotational dynamic heterogeneities should play an important role in understanding the ionic conductivity in SSEs. We found from our simulations that the introduction of dopants and defects into OIPCs facilitated both the dynamic heterogeneity and the ion conductivity significantly. We also found that the polarizability of matrix organic ions could contribute to the rotational and conformational relaxations of organic ions in OIPCs.