First-Principle Calculations to Investigate Structural, Electronic, and Magnetic Properties of Noble Metal-Doped CdS/Se

This research aims to employ a first-principles approach based on density functional theory (DFT) to predict the structural, electronic, and magnetic attributes of CdMX compounds, where M represents Ru, Rh, or Pd, and X represents either S or Se. We utilized the modified Beck-Johnson potential, combined with the generalized gradient approximation (mBJGGA), to scrutinize the electronic and magnetic features of these compounds. The results reveal robust magnetic ground states for M-doped CdX. The analysis of spin-polarized band structures and densities of states indicates that CdRuX and CdPdXcompounds exhibit half-metallic ferromagnetism, characterized by complete spin polarization of 100% at the Fermi level. Conversely, CdRhX compounds exhibit the properties of ferromagnetic semiconductors. For Ru, Rh, and Pd-doped CdX, an integer-integrated total magnetic moment is observed, corresponding to 4, 3, and 2 mu(B), respectively, with the primary contri-bution stemming from the doping atom and its four nearest neighboring X atoms. This ferromagnetic behavior is attributed to the strong p-d hybridization occurring between the states of the host X ions and the M impurity ion. Consequently, the outcomes of our study render these alloys as suitable materials for possible spintronic devices.