First-principles study on electrode – solid electrolyte interfaces in solid-state battery via efficient structure prediction method

ORAL

Abstract

Understanding the origin of high interfacial resistances between electrodes and solid-electrolytes is crucial for commercial application of solid-state batteries (SSBs). [Chem. Mater. 26, 4248-4255] [ACS Appl. Mater. Interfaces 9, 286-292]. Here we utilized the CALYPSO structure prediction method [Physical Review B 82, 094116] to investigate the interface structures between LiCoO2 cathode and β-Li3PS4 sulfide electrolyte. About 20000 configurations are sampled to search the stable interface structures. The results show that the interfacial reaction layer is formed accompanied by the cation mixing and anion mixing. It is confirmed that the preferential Li depletion can occur at interface upon charging, even in very distorted region. Furthermore, CALYPSO interface structure prediction method can be applied to the solid-solid interface systems beyond the SSBs.

*This research has been supported by National Institute for Materials Science (NIMS) - “Materials research by Information Integration” Initiative (MI2I).

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Presenters

  • Bo Gao

    • Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie

Authors

  • Bo Gao

    • Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie

  • Randy Jalem

    • Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

  • Yanming Ma

    • IInnovation Center for Computational Physics Method and Software, College of Physics, Jilin university
    • State Key Laboratory of Superhard Materials, Jilin University
    • Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin university

  • Yoshitaka Tateyama

    • Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute