First principles study on electronic structure and optical properties of pure and Au or Ag doped zinc blende ZnS

The electronic structure and optical properties of pure and Au or Ag doped zinc blende ZnS were calculated by first principles ultrasoft pseudo-potential approach of the plane wave based on the density functional theory. The calculated results show that the density of states near Fermi energy level is derived from Au 5d and Ag 4d states. Besides, the optical dielectric function graph shows an obvious red shift and a new peak of optical absorption appeared at the lower energy side after doping with Au and Ag.