First-principles prediction of potentials and space-charge layers in all-solid-state batteries

Abstract

As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential profiles in SSBs and apply the model to the Li/LiPON/${\text{Li}}_x{\text{CoO}}_2$ system. The model predicts interfacial potential drops driven by both electron transfer and Li${}^{+}$ space-charge layers that vary with the SSB's state of charge. The results suggest lower electronic ionization potential in the solid electrolyte favors Li${}^{+}$ transport, leading to higher discharge power.

6 pages, 4 figures

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