Density functional study on the hole doping of single-layer SnS2 with metal element X (X = Li, Mg, and Al)

The effects of metal element X-doping on the electronic and optical properties of single-layer SnS2 were investigated using density functional theory. The results show that the doping is energetically more favorable under S-rich conditions than under Sn-rich conditions. For Li and Mg doping, there is the existence of ionic bonding between the dopants and adjacent S atoms, and the systems exhibit magnetic ground states. However, covalent bonding character is observed in Al-doped single-layer SnS2, and the system exhibits non-magnetic ground states. The optical properties show that the optical absorptions are anisotropic for all doping cases. The X doping not only results in a red shift of the absorption edges, but also enhances the effective utilization in the near-infrared light region. Additionally, Li-doped single-layer SnS2 is active for overall water splitting under visible light radiation whereas Mg and Al-doped SnS2 are only suitable for oxygen evolution.