Investigation of electrochemical, structural, electronic, thermodynamic, and optical properties of LiTi2O4 cathode material for Li-ion battery: an Ab Initio calculations

Abstract

In this research, we have conducted an in-depth investigation into the structural, electronic characteristics, and thermodynamic properties of the LiTi₂O₄ compound using first-principles calculations grounded in density functional theory with the generalized gradient approximation. Our findings reveal that the LiTi₂O₄ compound possesses a calculated lattice constant of 8.407 Å. Furthermore, we have derived critical battery-related properties, including an average voltage of 1.53 V versus Li/Li⁺ and an energy density of 245 Wh/kg. To deepen our understanding of LiTi₂O₄, we have explored its thermodynamic properties employing the quasi-harmonic Debye model. These properties encompass the Debye temperature, volume variation, compressibility modulus, specific capacity, and thermal capacity. Importantly, we have observed that the Debye stiffness of LiTi₂O₄ increases with rising pressure. Moreover, we have conducted measurements to assess various optical properties of the LiTi₂O₄ compound. These properties include the absorption coefficient, photoconductivity, and reflectivity.