Investigating the stability and conductivity of Li₂CuO₂ for high-temperature LIB applications

Abstract

The development of high-performance cathode materials for lithium-ion batteries (LIBs) is crucial for advancing energy storage technologies. The electronic and thermal properties of lithium cuprate (Li₂CuO₂, LCO), a promising cathode material with mixed ionic and electronic conductivity were investigated. Using a two-step computational approach, Density Functional Theory (DFT) was employ to calculate the band structure and density of states (DOS) at room temperature, revealing a direct bandgap of 1.61 eV and semiconductor-like behavior. Additionally, X-ray Absorption Fine Structure (XAFS) spectroscopy utilized to probe the temperature-dependent electronic and structural dynamics of LCO, ranging from 253 K to 473 K. The results demonstrate the stability of the Cu-O blocks under elevated temperatures, highlighting their resilience during charge-discharge cycles. The Debye-Waller factor (DWF) analysis further confirms the material's moderate thermal conductivity and structural integrity, making LCO a viable candidate for high-temperature LIB applications. This comprehensive study provides valuable insights into the electronic and thermal behavior of LCO, paving the way for the design of next-generation cathode materials with enhanced electrochemical performance and thermal stability.