Evidence for near-superionic conductivity in the Li3BS3 electrolyte and insights on the lithium orthothioborate transport mechanisms

AD Riasati and T Das and WA III Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 5527-5530 (2025).

DOI: 10.1039/d4cp03771e

In developing battery technology toward Li anode systems rather than Li ion, it has become necessary to discover superior ionic conductors for solid-state electrolyte batteries. Li3BS3 is among these candidate superior ionic conductors. We report here molecular dynamics (MD) simulations to predict the diffusivity, conductivity, and activation energy for Li+ transport in lithium orthothioborate (Li3BS3) as a function of temperature using the universal force field (UFF) retrained with quantum mechanics (QM). This leads to an ionic conductivity of similar to 2.1 mS cm-1 with an activation energy of similar to+0.19 eV (+18.2 kJ) at 300 K and 1 atm, based on 20 ns of MD. These results are in good agreement with those of experiments (0.1 to 10 mS cm-1) on -PS4 based argyrodite electrolytes with similar activation energies (0.15 to 0.5 eV). Our calculations indicate that Li3BS3 is a superior ionic conductor, with potential as a future electrolyte for solid-state Li anode batteries.

Return to Publications page