Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Abstract

5% Fe- and Mn-doped nano-ZnS (Zn0.95A0.05S, A = Fe or Mn) was prepared using the thermolysis technique. The effect of Fe and Mn doping on the lattice parameter, crystallite size, and lattice microstrain was examined applying the Rietveld refinement. The analysis showed the incorporation of Fe and Mn substitutionally for Zn ions; a result confirmed by Fourier transforms infrared spectroscopy spectra from the shift in the vibration bands upon doping. The energy of ZnS band gap was reduced by doping, giving ZnS new applications in visible region. The different defects inside the different samples were investigated using photoluminescence spectroscopy. The reduction in PL intensity upon doping nominated doping material to be used in photocatalytic application. The effect of Fe/Mn doping and incorporation of atmospheric oxygen on the band-gap characteristics, the absorption, optical conductivity, refractive index, reflectance, and the dielectric constant were explored using density function theory calculation (DFT).