Theoretical Study of Electronic, Magnetic, and Optical Response of Fe-doped ZnS: First-Principle Approach

In this study, we demonstrate Zn1-x Fe (x) S (x = 0.0, 0.25, 0.50, 0.75, and 1.0) device applications by reporting electronic, magnetic, and optical properties, computed with Wien2k software, using density functional theory (DFT). The modified Becke and Johnson (mBJ) potential has been applied to accurately determine the material band gap. The presence of half-metallic ferromagnetism (HMF) is demonstrated. Moreover, the observed ferromagnetism is justified in terms of various splitting energies and the exchange constants. The Fe magnetic moment decreases from 4.0 mu (B) due to the strong p - d hybridization. A complete set of various optical parameters is also presented. The variation in the calculated static dielectric constant, due to Fe doping, is inversely related to the band gap that verifies Penn's model. Moreover, the band gap of ZnS is tunable by the Fe doping, from ultraviolet to visible regions, depicting that the materials are appropriate for optoelectronic devices.