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Several recent experimental studies have shown^2,3,4 that the incorporation of LiI into lithium thiophosphate electrolytes can improve their stability and ionic conductivity with possible positive implications for battery technology. In this presentation, we report the results of our first principles simulations of the newly sythesized and analyzed³ electrolyte Li₄PS₄I. The simulations help us understand the structural and ion mobility properties of this material and to study models of interfaces of the material with Li metal. Comparison with previous simulations studies of Li₃PS₄ electrolytes help identify the effects of LiI.
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²Rangasamy et al. JACS 137, 1384-1387 (2015).
³Sedlmaier et al. Chem. Mater. 29, 1830-1835 (2017).
⁴Phuc et al. J. Power Sources 365, 7-11 (2017).