Computational Study on SnS2 as Anode Material for Magnesium Ion Battery.

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 SnS2 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 SnS2 calculated by HSE06 is 2.210 eV. When Mg is on the surface of SnS2, the band gap of SnS2 drops to 0.113 eV, which shows quasi‐metallic properties. Both strains can regulate the band gap value of SnS2. The diffusion energy barrier of SnS2 after strain is significantly lower than that without strain. After torsion strain, the diffusion barrier of Mg ions on SnS2 is 0.11 eV. The research results provide a theoretical basis for the design of magnesium ion batteries. [ABSTRACT FROM AUTHOR]