The effect of In, Cu Co-doping on the electronic structure and optical properties of ZnS. First principal calculations

Abstract

The effects of In and Cu co-doping ZnS on the structural, electronic and optical properties are investigated by using the full-potential linearized augmented plane wave method (FP-LAPW) with generalized gradient approximation plus Becke–Johnson potential as exchange-correlation potential, in a cubic structure. The calculated lattice parameter of Un-doped ZnS was in a good argument with the other theoretical calculations, and it was found to be increased by In, Cu co-doping. The electronic band structures are calculated and represented. The un-doped ZnS shows a semiconductor character with a direct band gap. Hence, it saves the semiconductor character with a direct band gap with some change in its value. It decreases by  co-doping with In and Cu. Moreover, the real and imaginary part of the dielectric function as   and the absorption coefficient attains its maximum in the near UV-Visible region. This theoretical study intensifies the understanding of the novel performances of In, Cu co-doped ZnS for optoelectronic applications.