First-Principles Study on the Interfacial Cathode-Contact Stability and Li Diffusivity of N-Doped Li₆Zr₂O₇ for All-Solid-State Li-Ion Batteries.

ABSTRACT: Here, N-doped Li₆Zr₂O₇ (LZON) is investigated using first-principles density functional theory (DFT) methods to evaluate its (electro)chemical stability and Li-ion transport properties for its novel design as a practical dual-use Li ionic conductor, both as a cathode-coating layer (CCL) and solid electrolyte (SE) in all-solid-state Li-ion batteries (ASSBs). Thermodynamic free energy calculations showed that LZO, as CCL and SE, is chemically stable versus most known cathode materials. Focusing on LiCoO₂ (LCO) cathode, explicit hetero-interface modeling analysis of the low-energy LCO(104)|LZO(001) interface revealed that LZO can form a strongly adhered and a low-strain contact with LCO. The electronic structure of this interface has LCO-side states

SUBMITTER: Jalem R 

PROVIDER: S-EPMC12641340 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature