Anion doping in LiCoO2 cathode materials for Li-ion batteries: a first-principles study

In this work, anion (F, Cl, and S)-doped LiCoO2 cathode materials were systematically investigated by using first-principles calculations. The results show that F doping can improve the electronic conductivity and stability. Cl doping is beneficial to improve the diffusion of Li-ions and electronic conductivity, but it is detrimental to the stability. S doping can enhance the diffusion of Li-ions and electronic conductivity. However, the intercalation potential of the anion-doped cathode decreases, as the density of states shifts towards the Fermi level. These results provide a theoretical basis for the study of anion-doped LiCoO2.