First Principles Study on the Electrochemical, Thermal and Mechanical Properties of LiCoO2 for Thin Film Rechargeable Battery

Thin film rechargeable battery has become a research hotspot because of its small size and high energy density. Lithium cobalt oxide as a typical cathode material in classical lithium ion batteries is also widely used in thin film rechargeable batteries. In this work, the electrochemical, mechanical and thermal properties of LiCoO2 were systematically investigated using the first principles method. Elastic constants under hydrostatic pressures between 0 to 40 GPa were computed. Specific heat and Debye temperature at low temperature were discussed. Thermal conductivity was obtained using the imposed-flux method. The results show good agreements with experimental data and computational results in literature.