|Title||First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries|
|Publication Type||Journal Article|
|Year of Publication||2019|
|Authors||Swift, MW, Qi, Y|
|Journal||Phys. Rev. Lett.|
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/LixCoO2 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 a lower electronic ionization potential in the solid electrolyte favors Li+ transport, leading to higher discharge power.