Strain engineering of TiS 2 as Zn ion battery electrode material: a DFT study

The exploration of novel ion battery anode materials is pivotal for the progression of future energy storage technologies. This study investigates the structural stability, electronic characteristics, and electrochemical performance of TiS2 monolayers as a potential anode material for zinc-ion batteries. The computational results reveal that the adsorption energy reaches its peak when zinc occupies the H position. The intrinsic properties of TiS2 indicate that it behaves as a semiconductor with a bandgap of 0.793 eV. Upon the intercalation of zinc, the band structure of TiS2 transitions to exhibit metallic characteristics, resulting in a bandgap of 0 eV. Furthermore, the diffusion barrier for zinc on the TiS2 surface is calculated to be 0.065 eV. The theoretical capacity of the TiS2 monolayer is determined to be 957.35 mAh/g. The findings of this research may offer valuable insights and innovative approaches for optimising the performance of new ion battery anode materials.