[19a-C102-1~11] 6.3 Oxide electronics

[19a-C102-2] Theoretical study on the (104) LiCoO₂/amorphous Li₃BO₃ electrode/electrolyte interface structures using the first-principles molecular dynamics simulations

〇Minoru Ikeda¹, Yoshinori Tanaka², Takahisa Ohno^1,2 (1.NIMS MANA, 2.NIMS GREEN)

Keywords:all solid state Li ion battery, first principles calculations, amorphous Li3BO3/LiCoO2

We investigated the composite electrolyte made of the solid Li₇La₃Zr₂O₁₂ and the amorphous Li₃BO₃ using the first-principles molecular dynamics simulations. The Li inter-diffusion across the interface of the composite electrolyte were analysed theoretically. As the amorphous Li₃BO₃ shows the plasticity, the interface matching between the amorphous Li₃BO₃ and the positive electrode such as LiCoO₂ are expected to be good. In this talk, we study the interface structure of (104) LiCoO₂/amorphous Li₃BO₃ theoretically. Our obtained results show that BO₃ molecule locates at Co atoms like a BO₃ clipping two Co atoms. And there exists no spin originating from Co atoms.