Abstract
Developing outstanding halide solid-state electrolytes (SSEs) has attracted a lot of attention in the area of all-solid-state batteries, owing to their excellent compatibility with high-voltage active materials. In halide compounds, lithium (Li+) ions are usually confined in the center of octahedral units, which seriously impedes the fast transportation of lithium ions. However, the representative SSEs, Li3YCl6 and Li3InCl6, present ultrafast ionic conductivities below 0.1 mS/cm at room temperature, which may be closely connected with their particular configurations. Through assessments of the transportation mechanisms in Li3YCl6 and Li3InCl6 by careful density functional theory simulations, two kinds of lithium-ion diffusion channels can be identified. Furthermore, the overall performances of Li3YCl6 and Li3InCl6, including energetic stability, electronic chemical window and electronic structures, are systematically studied. This will bring deep insights into and reliable criteria for exploring next-generation halide SSEs.
Published Version
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