Structural and Electrolyte Properties of Li18P6N16: A First-Principles Computational Study

Abstract

In this work we report our First–Principles simulations results of the electrolyte properties of Li 18 P 6 N 16. The obtained simulations of the idealized electrolyte properties suggest that this material is promising solid electrolyte for usage in Li-Ion batteries having Li anode. The simulated crystal structure of this material is found to be in good agreement with experimental data. The phase transition of LiPN2 and Li7PN4 to Li 18 P 6 N 16 at high pressure has been validated through the simulations and found to be in consistent with experiment. The simulations of idealized interfaces with metallic Li anode demonstrate that studied material is likely to form a metastable interface with Li metal. The Li − ion migration analysis suggests that the Li ion migration is dominated with the vacancy migration mechanism which takes place along the c − axis only in Li 18 P 6 N 16. The calculated value of the Li − ion migration activation energy was found to be in good agreement with experiment suggesting that this material possess a promising Li ion conductivity.