Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors.

Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging of batteries, it is essential to understand the behavior of point defects in these conductors. In this study, we investigate the heterogeneity of defect distribution in two prototypical solid ion conductors, LiOCl and LiPON (LiPON), by quantifying the defect formation energy (DFE) as a function of distance from the surface and interface through first-principles simulations.