Developing high-performance solid-state electrolytes (SSEs) is of great significance for addressing the foundational scientific issues of K-ion batteries and accelerating their transition to practical applications. The complex experimental explorations are time-consuming and labor-intensive, and the technical barriers in phase synthesis have hindered the development speed of potassium SSEs. In this study, we studied the effect of Cl-doping on the K-ion diffusion rate of K₃SbS₄ via deep molecular dynamics. To reduce the quantum fluctuation phenomena during the simulation process, we simulated a system composed of approximately 3400 atoms for 500 ps and averaged the results over five runs. The results of the MD simulation show that Cl doping can induce the generation of potassium vacancies, and a small amount of doping can convert K₃SbS₄ from an ionic insulator to a superionic conductor with an ionic conductivity of 14.8 mS/cm at 300 K. The cubic K_3–xSbS_4–xCl_x is a promising candidate for potassium SSEs for K-ions.

中文翻译：

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Cl 掺杂立方 K3SbS4 作为具有超快离子电导率的 K 离子电池的固态电解质


开发高性能固态电解质 （SSE） 对于解决 K 离子电池的基础科学问题并加速其向实际应用过渡具有重要意义。复杂的实验探索耗时耗力，相合成的技术壁垒阻碍了钾 SSEs 的发展速度。在这项研究中，我们通过深分子动力学研究了 Cl 掺杂对 K₃SbS₄ 的 K 离子扩散速率的影响。为了减少模拟过程中的量子涨落现象，我们模拟了一个由大约 3400 个原子组成的系统，速度为 500 ps，并在五次运行中对结果进行平均。MD 模拟结果表明，Cl 掺杂可以诱导钾空位的产生，少量掺杂可以将 K₃SbS₄ 从离子绝缘体转化为在 300 K 时离子电导率为 14.8 mS/cm 的超离子导体。立方 K _3-xSbS _4-xCl_x 是 K 离子钾 SSE 的有前途的候选者。