First-Principles Study of LiPON Solid Electrolyte

POSTER

Abstract

There has been much interest in the thin-film solid electrolyte for solid state battery and ionics applications. LiPON is a representative material developed by Oak Ridge National Laboratory [1]. In this work, we use first principles calculations based on the density functional theory to investigate the Li- ion migration mechanisms of LiPON family materials [2]. We investigate atomic structures, electronic structures and defect formation energies of these materials. To determine the migration path of Li diffusion, the activation energies are calculated. This study helps us to understand fundamental mechanisms of Li-ion migration and to improve Li ion conductivity in the solid electrolytes. \\[4pt] [1] Patil et al, Material Research Bulletin, 43 (2008) 1913-1942. \\[0pt] [2] Yaojun A. Du and N. A. W. Holzwarth, Physical Review B, 81 (2010).

Authors

  • Santosh K.C.

    Department of Physics, University of Texas at Dallas, Richardson, Tx 75080

  • Ka Xiong

    Department of Material Science \& Engineering, University of Texas at Dallas, Richardson, Tx 75080

  • Kyeongjae Cho

    University of Texas at Dallas, Department of Physics and Department Materials Science and Engineering, University of Texas at Dallas, Materials Science \& Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, Department of Material Science \& Engineering, University of Texas at Dallas, Richardson, Tx 75080, Department of Materials Science \& Engineering and Department of Physics, The University of Texas at Dallas, Department of Materials Science and Engineering, The University of Texas at Dallas