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