Investigation of Li3P as Electrolyte and Lithium-ion conductor: An Ab- Initio Study

One limitation of solid-state electrolytes is that their lithium-ion conductivity is smaller than 1uS / cm at room temperature. By using ab-initio molecular dynamic simulations, the structural and electronic properties of Li3P were carefully analyzed followed by the diffusivity and ion conductivity assessment. It is shown that the Li3P material as a solid electrolyte has a relatively high lithium-ion conductivity of 23.6 uS/cm and a low activation energy of 0.41 eV at room temperature. The density of states (DOS) and band structure of this solid-state electrolyte are also calculated by the density functional theory calculations. Due to chemical stability and good compatibility with the Li metal anode and cathode, the proposed material can replace commercial liquid electrolytes.