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 lower electronic ionization potential in the solid electrolyte favors Li+ transport, leading to higher discharge power.
@article{arxiv.1902.11158,
title = {First-principles prediction of potentials and space-charge layers in all-solid-state batteries},
author = {Michael W. Swift and Yue Qi},
journal= {arXiv preprint arXiv:1902.11158},
year = {2019}
}