Solid-state electrolytes exhibit good safety and stability, and are promising to replace current organic liquid electrolytes in rechargeable battery applications. In this talk, we will present our efforts at developing scalable first principles techniques to design novel solid-state electrolytes. Using the recently discovered Li10GeP2S12 lithium super ionic conductor as an example, we will discuss how various properties of interest in a solid-state electrolyte can be predicted using first principles calculations.[1] We will show how the application of these first principles techniques has suggested a chemical modification, Li10SnP2S12, that retains the excellent Li+ conductivity of Li10GeP2S12 at a significantly reduced cost.[2] This modification has recently been synthesized, and the measured Li+ conductivity is in excellent agreement with first principles predictions.[3] We will conclude with a demonstration of how relatively expensive first principles calculations can be intelligently scaled and combined with topological analysis to be a useful screening tool for novel solid-state electrolytes.References:[1] Mo, Y.; Ong, S. P.; Ceder, G. Chem. Mater., 2012, 24, 15-17, doi:10.1021/cm203303y. [2] Ong, S. P., Mo, Y., Richards, W. D., Miara, L., Lee, H. S., & Ceder, G., Energy & Environmental Science, 2013, 6(1), 148. doi:10.1039/c2ee23355j[3] Bron, P.; Johansson, S.; Zick, K.; Schmedt Auf der Günne, J.; Dehnen, S. S.; Roling, B. J. Am. Chem. Soc., 2013, doi:10.1021/ja407393y.
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