Computational Study on SnS₂ as Anode Material for Magnesium Ion Battery

ABSTRACT The strain can regulate the electronic properties of transition metal sulfides and enhance their application in ion battery electrode materials. In this article, the potential of single‐layer SnS 2 as anode material for magnesium ion batteries under shear strain and torsional strain was studied by first‐principles calculation. The calculation of adsorption energy shows that the strain does not have a great influence on the structural stability. The band gap of SnS 2 calculated by HSE06 is 2.210 eV. When Mg is on the surface of SnS 2 , the band gap of SnS 2 drops to 0.113 eV, which shows quasi‐metallic properties. Both strains can regulate the band gap value of SnS 2 . The diffusion energy barrier of SnS 2 after strain is significantly lower than that without strain. After torsion strain, the diffusion barrier of Mg ions on SnS 2 is 0.11 eV. The research results provide a theoretical basis for the design of magnesium ion batteries.