Ab-initio simulation of ferromagnetic chalcogenide CdCe2X4 (X = S, Se) spinels for optoelectronic applications

DFT approach was employed to examine the mechanical and optoelectronic properties of CdCe2X4 (X = S, Se) for investigating their fundamental attributes leading to the FM semiconducting capabilities. In this letter, we computed the precise spin-polarized electrical characteristics using mBJ potential and evaluated the physical and mechanical features via PBEsol-GGA functional. The materials' brittleness has been disclosed by the obtained elastic parameters and related components. According to the analysis of band structure configuration and density of states plots, the aforementioned composites are accounted to be the most durable. In the FM phase, these compounds’ durability is because of rare earth Ce ions’ exchange splitting within the crystal structure, which is prompted by p-d hybridization. Band exchange splitting has been significantly affected by the participation among impurity cations and resident anions as well as by their spin, charge, and magnetism. In addition, the present study entailed a thorough analysis of the dielectric parameter, which in turn gained insight into the compound's spectral behavior. FM semiconducting features played vital role in scientific improvements of photovoltaic appliances. The parameters estimated in the current investigation might help scientists to explore modifications in the functionality of CdCe2X4 (X = S, Se).