Mechanism of Charge Transport in Lithium Thiophosphate.

ABSTRACT: Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the microscopic mechanisms of Li-ion transport in Li₃PS₄ are far from being fully understood, the role of PS₄ dynamics in charge transport still being controversial. In this work, we build machine learning potentials targeting state-of-the-art DFT references (PBEsol, r²SCAN, and PBE0) to tackle this problem in all known phases of Li₃PS₄ (α, β, and γ), for large system sizes and time scales. We discuss the physical origin of the observed superionic behavior of Li₃PS

SUBMITTER: Gigli L 

PROVIDER: S-EPMC10870718 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature