Abstract
In this paper, electronic and optical properties of magnesium (Mg) and manganese (Mn) doped lead sulfide (PbS) compounds have been investigated based on the full-potential linear augmented plane wave (FP-LAPW) method by using the modified Becke-Johnson (mBJ) method. The detailed optical studied revealed that the band gap of pure PbS was found to be similar to 0.9 eV and Mg doped PbS exhibited direct band gap energy of similar to 2eV. Further, Mn doped PbS possess a metallic behavior. The PbS compound possess a cubic rock-salt structure with the space group Fm-3m and lattice parameter a = 5.931 angstrom, which were used in our calculations. The optical parameters, such as dielectric constant, refractive index and reflectivity were analyzed. The results demonstrated that Mg and Mn doped PbS compounds have the potential to be used for optoelectronic applications.