Influence of compositional variation of Li3InCl6 on the solid-electrolyte property

초록

Li3InCl6 (LIC) is a promising halogen-based solid electrolyte. This study investigates the influence of compositional variations in LIC on its properties as a solid electrolyte using deep-learning-assisted computational simulations. Introducing vacancies to create LIC compositions with elemental deficiencies enhances the mobility of Li ions. However, while Cl deficiency increases Li-ion mobility, it also induces instability in the crystal structure by facilitating Cl ion movement. In contrast, generating vacancies exclusively for Li ions significantly boosts Liion conductivity while maintaining a stable anionic superlattice structure. Therefore, minimizing Cl vacancies while promoting a Li-deficient state is recommended as an effective compositional design strategy to enhance the solid electrolyte performance of LIC while ensuring crystal structure stability.

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