First-principles calculation of Co doped LiMn2O4 and analysis of film transparency

Abstract

Based on the pseudo-potential plane wave method of density functional theory, the feasibility of LiMn2O4 thin films in transparent devices was investigated. Co doped LiMn2O4 was used to calculate and analyze the electronic structure before and after doping. After doping, the energy density and cycle performance of LiMn2O4 film were effectively improved, and the optical properties of LiMn2O4 film were calculated and analyzed to study the transparency of the film. The results show that the cell volume of LiMn2O4 is reduced, the band gap is narrowed, the bonding between Mn-O is strengthened, and the electrocyclic performance of LiMn2O4 is improved after Co doping. As for the established thin film system, the (100)- LiMn2O4 monolayer film is a low dielectric material and has good absorption performance in the ultraviolet region. The static refractive index of the system decreases after Co doping, and the absorption coefficient is close to 0 when the photon energy is 37–43 eV and 64 eV. To some extent, the (100)- LiMn2O4 material is transparent in this region. The computational results of this work contribute to the in-depth study of the properties of LiMn2O4 materials and provide some ideas for the design of corresponding innovative experiments, in order to seek more valuable discoveries in the field of battery and optical transparency applications.