First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries

被引：83
作者：
Swift, Michael W. [1 ]
Qi, Yue [1 ]
机构：
[1] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA
来源：
PHYSICAL REVIEW LETTERS | 2019年 / 122卷 / 16期
关键词：
ENERGY-LEVEL ALIGNMENT; LITHIUM; ELECTROLYTE; INTERFACE; INSIGHTS; OXIDE; STABILITY; DEFECTS; CATHODE; LIPON;
D O I：
10.1103/PhysRevLett.122.167701
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：6
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