LAUSR

Abstract In this work we studied the structural and dynamical properties of crystalline and amorphous Li3PO4/LiPON (four different materials) using computational approaches based on the Density-Functional Tight-Binding (DFTB) method. To the best of our knowledge, this is the first DFTB study of Li3PO4/LiPON. We observed both apical (Na) and double-bridging (Nd), but not triple-bridging N (Nt) in crystalline and amorphous LiPON structures we generated, consistent with some literatures. For the dynamic properties, we calculated self-diffusivities of all species and ionic conductivities of all four different materials and results are in good agreement with other computational and experimental studies. We also performed bonding analysis to gain mechanistic understanding of factors affecting Li diffusion and conduction and we discussed our perspectives on the effect of N doping on the dynamics of all species (Li, P, O, N), not just Li, in LiPON.