Effect of Fe on physical characteristics of CdS: DFT investigations

Abstract

In this work, the electronic, magnetic and optical features of the diluted magnetic semiconductors (DMS) Cd1-xFexS (x= 6.25%, 12.5%, 25%) are determined by density functional theory (DFT). The analysis of electronic BS and magnetic moment of Cd1-xFexS show a half metallic ferromagnetic (HMF) nature with direct energy gap (Eg).The Egof CdS is elevated by incrementing the doping concentration of iron atoms. Moreover, the replacement of Cd with Fe turns CdS into an-type semiconductor. The effect of Fe concentration on the optical parameters such as absorption coefficient, refractive index, dielectric function, optical conductivity, and reflectivity is also investigated. Results revealed that Cd1-xFexS is a suitable compound for spintronicsand optoelectronics devices.