Overcoming Materials Challenges in All-Solid-State Li-ion Batteries: Insights from Computational Modeling

Y. Mo
University of Maryland, College Park,
United States

Keywords: solid-state battery, Li solid electrolyte, first principles computation


All-solid-state Li-ion battery based on solid electrolyte materials is a promising next-generation Li-ion battery technology with intrinsic safety, high energy density, and enhanced cyclability. The key materials challenges in enabling this new battery technology include the limited ionic conductivity and stability of the solid electrolyte materials, and the high interfacial resistance and interface degradation at the solid electrolyte-electrode interfaces. In this presentation, critical insights from computational modeling to overcome these materials challenges will be demonstrated. I will first present the first principles computation to predict various materials properties of the solid electrolyte materials with little experimental input and to design new solid electrolyte with enhanced properties. I will show how we use computational modeling to provide unique insights into the fundamental mechanisms at the buried interfaces between electrodes and solid electrolytes, which are difficult to access in experiments. In addition, we will systematically investigate and compare the electrochemical stability and chemical stability of the solid electrolyte-electrode interfaces, and study how these interfaces affect the interfacial resistance, low cyclability, and mechanical failure in all-solid-state Li-ion batteries. In the end, specific materials design and interfacial engineering strategies will be provided through computation to resolve the aforementioned materials problems in all-solid-state Li-ion batteries.