First‐Principles Study of the Structure and Electronic Properties of Ti‐Doped LiCoO2

Abstract

Herein, the structure and electronic properties of Ti‐doped LiCoO2 have been studied systematically using the first‐principles projector augmented wave (PAW) method based on density functional theory (DFT). The structure is distorted due to the presence of Co2+ after Ti doping. When the concentration of dopant Ti is less than 5.6%, the volume change of unit cell is independent of the Ti‐doped concentration, but at higher dopant Ti concentration, the volume of unit cell increases with increase of dopant Ti concentration. Meanwhile, it is also found that the Li‐ion diffusion rate and electronic conductivity are improved, and the concentration of dopant Ti has little effect on the redox potential. These results can promote Ti‐doped layered Li transition metal oxide cathode materials’ studies and improve layered Li transition metal oxide cathode materials design for Li‐ion batteries (LIBs).