An insight into the structural, electronic, magnetic and optical properties of Cs doped and Cs-X (X=Mn, Fe) co-doped CdS for optoelectronic applications

This research presents detailed investigations of the structural, electronic, magnetic and optical properties of cesium doped and Cs-X (X = Mn, Fe) co-doped CdS. We employ Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation within Wien2K code. Cs-X (X = Mn, Fe) co-doped CdS materials exhibit magnetic moment and thus, show magnetic character. Role of 5p-states of Cs atom and 3d-states of Mn, Fe atoms appreciably tune the electronic properties. Optical absorption spectrum of Cs@CdS shows blueshift while Cs–Mn/Fe co-doping into CdS causes redshift. However, the ability of proposed materials to absorb electromagnetic radiations in the 0–7 eV energy range and presence of the magnetism illustrates their potential uses for fabrication of novel optoelectronic and spintronic devices.