Analyses of defects behavior near the interfaces of Au/Li₃PO₄ using neural network potential

Abstract

Analyses of interface structures between electrodes and solid electrolytes as well as Li-ion distribution at the interfaces are significant to understand the operation mechanism of novel memory devices using the Au/Li₃PO₄/Li stacked structures. In this study, we constructed an interatomic potential of Au/Li₃PO₄ interface systems using a neural network, based on density functional theory calculations. We will report the results of Li-defect behavior near the interface obtained by the constructed potential.