title: Density functional study on the hole doping of single-layer SnS2 with metal element X (X = Li, Mg, and Al).
abstract: 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.
authors.affiliation: Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People's Republic of China. weizhou@tju.edu.cn.
authors.forename: Dandan
authors.initials: D
authors.lastname: Yu
authors.forename: Yanyu
authors.initials: Y
authors.lastname: Liu
authors.forename: Lili
authors.initials: L
authors.lastname: Sun
authors.forename: Ping
authors.initials: P
authors.lastname: Wu
authors.forename: Wei
authors.initials: W
authors.lastname: Zhou