Predicting low-impedance interfaces for solid-state batteries

All-solid-state batteries are an exciting technology for increased safety and energy density compared to tradi-tional lithium-ion cells. Recently, we developed a theory of mapping inner potentials and thermodynamic driving forces specific to the solid-state batteries, allowing prediction of the intrinsic interfacial lithium barriers. This potential mapping methodology, based purely on calculated bulk and surface properties, enables fast screening of a variety of advanced solid electrolyte materials as well as a selection of cutting-edge high-voltage cathode materials, predicting properties of 48 distinct battery configurations. A number of cathode/electrolyte pairs are identified which have low intrinsic barriers to both the charge and discharge process at all states of charge, suggesting that they will most benefit from engineering efforts to reduce extrinsic interfacial impedance. These predictions agree well with available experimental measurements, which form only a subset of the predicted interfaces. Thus, this interface potential model will accelerate the design process from emerging materials to all-solid-state battery devices.

Automated summary

All-solid-state batteries are a promising technology that offers increased safety and energy density compared to traditional lithium-ion cells. A recent development in mapping inner potentials and thermodynamic driving forces specific to these batteries allows for prediction of intrinsic interfacial lithium barriers. This method enables rapid screening of advanced solid electrolyte materials and high-voltage cathode materials, aiding in the design process for all-solid-state battery devices.