Modulation of ferromagnetism through electron doping in Pd-doped β-Ga2O3

Abstract

The incorporation of magnetism into semiconductor materials offers promising opportunities for expanding their applications in spintronics. In this study, first-principles calculations are employed to investigate the defect energetics and magnetic properties of Pd-doped β-Ga₂O₃, where Pd atoms substitute for Ga atoms. The results reveal that Pd substitution at tetrahedrally coordinated Ga sites incurs significantly higher energy, favoring octahedral coordination instead. Under n-type doping conditions, Pd tends to stabilize in a negatively charged state, contributing to its magnetic behavior. A detailed analysis of the interaction between Pd-Pd pairs demonstrates that ferromagnetism can be effectively controlled by tuning the carrier concentration. Specifically, at optimal n-type carrier densities, a pronounced ferromagnetic interaction is observed, while this effect diminishes with further increases in electron concentration. The findings provide valuable insights into the defect structures, charge states, and magnetic properties of Pd-doped β-Ga₂O₃, offering a pathway to manipulating magnetic behavior in semiconductors via carrier concentration modulation, thus paving the way for future spintronic device applications.