First-Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery

The development of high-performance ion battery anode materials is conducive to the rapid development of urban rail transit. Based on first-principles calculations, this paper studies the potential performance of the recently discovered two-dimensional material SnSe₂ as a negative electrode for zinc ion batteries. By calculating the adsorption energy, the most stable adsorption configuration of Zn was determined. The band gap of intrinsic SnSe₂ decreases after strain, which promotes the transition of carriers. The band gap opens after the strain occurs in the Zn adsorbed SnSe₂ system (Zn-SnSe₂), which confirms the regulation of strain on the band gap. The lowest diffusion barrier of Zn is 0.083 eV. The theoretical zinc storage capacity is calculated to be 387.550 mAh/g. The calculation results provide theoretical parameters for the application of SnSe₂ in ion batteries.