Study on the Enhanced Visible photocatalysis Activity in transition metal doped ZnS

The electronic structure and optical properties of pristine and Pd-doped or Ag-doped zinc blende ZnS were calculated with the ab-initio ultrasoft pseudopotential plane wave approximation method based on density functional theory(DFT). The results show that doping significantly alters the system band structure and the electronic density of states (DOS), effectivly enhancing the ZnS optical response and the photocatalytic activity in the visible light range. The microscopic mechanism shows that ZnS photocatalysis efficiency is observably improved through doping.