Fast ionic conductivity by thermal treatment with ultralow electronic transport in solid-state electrolyte Na3YCl6

TI Ri and SG Hwang and JS Kim and KC Ri and CJ Yu, APPLIED PHYSICS LETTERS, 127, 141902 (2025).

DOI: 10.1063/5.0293754

Improving the ionic and electronic conductivities of solid-state electrolytes (SSEs) is urgently needed to develop commercially viable all-solid-state batteries. Here, we provide atomistic insights into the electronic transport properties and Na ionic conductivity of the halide- based SSE Na3YCl6 (NYC) with a trigonal structure and propose a way for improving ionic conductivity by amorphization. Our ab initio calculations, employing a highly accurate hybrid functional and many- body method, reveal high electric and thermal insulating behavior of crystalline NYC. Using machine learning interatomic potential-based molecular dynamics simulations, we demonstrate low ionic conductivity at room temperature in the crystalline phase, but a significantly higher value of 0.29 mS/cm in amorphous NYC simulated by thermal treatment, highlighting that amorphization is an effective way for improving ionic conductivity. (c) 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/)

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