Theoretical Study on Ion Diffusion Mechanism in W-Doped K3SbS4 as Solid-State Electrolyte for K-Ion Batteries

Rongyu Zhang; Shifeng Xu; Liyan Wang; Chuanyun Wang; Yongjun Zhou; Zhe Lü; Wenbo Li; Dan Xu; Sai Wang; Xu Yang

doi:10.1021/acs.inorgchem.4c00074

Theoretical Study on Ion Diffusion Mechanism in W-Doped K₃SbS₄ as Solid-State Electrolyte for K-Ion Batteries

Inorg Chem. 2024 Apr 15;63(15):6743-6751. doi: 10.1021/acs.inorgchem.4c00074. Epub 2024 Apr 4.

Authors

Rongyu Zhang¹, Shifeng Xu¹, Liyan Wang¹, Chuanyun Wang², Yongjun Zhou¹, Zhe Lü³, Wenbo Li¹, Dan Xu¹, Sai Wang⁴, Xu Yang¹

Affiliations

¹ College of Science, Shenyang Aerospace University, Shenyang 110135, China.
² College of Artificial Intelligence, Shenyang Aerospace University, Shenyang 110135, China.
³ College of Physics, Harbin Institute of Technology, Harbin 150001, China.
⁴ College of Materials Science and Engineering, Shenyang Aerospace University, Shenyang 110135, China.

PMID: 38573011
DOI: 10.1021/acs.inorgchem.4c00074

Abstract

The development of a solid-state electrolyte (SSE) is crucial for overcoming the side reactions of metal potassium anodes and advancing the progress of K-ion batteries (KIBs). Exploring the diffusion mechanism of the K ion in SSE is important for deepening our understanding and promoting its development. In this study, we conducted static calculations and utilized deep potential molecular dynamics (DeepMD) to investigate the behavior of cubic K₃SbS₄. The original K₃SbS₄ exhibited poor ionic conductivity, but we discovered that introducing heterovalent tungsten doping created vacancies, which significantly reduced the activation energy to 0.12 eV and enhanced the ionic conductivity to 1.80 × 10^-2 S/cm. The diffusion of K-ions in K₃SbS₄ primarily occurs through the exchange of positions with K vacancies. This research provides insights into the design of SSE with high ionic conductivity. Furthermore, it highlights the effectiveness of DeepMD as a powerful tool for studying the SSE.