Theoretical investigations of electronic structure, magnetic and optical properties of CdS-X (X= Sm, La, Ce) materials for optoelectronic applications

Current research is based on density functional theory investigations of structural, electronic, magnetic, and optical properties of X (X = Sm, La, Ce) doped CdS using Wien2k code. Spin-polarized calculations indicate non-magnetic character of pure and La doped CdS while magnetism is noticed upon Sm and Ce doping into CdS. Hubbard correction indicate shift of f-states toward the Fermi level and non-negative frequency modes in phonon spectra illustrate dynamical stability of proposed materials for synthesis. However, magnetic moment in Ce doped CdS (2.9188 μ_B) is larger than Sm doped CdS (2.7901 μ_B). Cd 4d-states, S 3p-states, La 5d-, Sm and Ce 4f-states show supreme role around the Fermi level which improve electronic properties. Reduction in band gap is noted which points good conduction. Optical absorption spectrum of impurities added CdS materials exhibit blueshift. Moreover, enhanced absorption and upgraded conductivity along with increasing refractive index of selected materials emphasize their potential uses in high energy UV photonics, sensors, spintronics, optoelectronics and energy harvesting devices.