Theoretical Investigation of Ru-Doped Wurtzite Zno: Insights into Electronic Structure and Photocatalytic Potential

Zinc oxide (ZnO), a wide-bandgap semiconductor, has garnered significant interest for photocatalytic applications due to its excellent chemical stability, non-toxicity, and strong oxidative capability. In this study, density functional theory (DFT) calculations were employed to explore the impact of ruthenium (Ru) doping on the structural, electronic, and magnetic properties of wurtzite ZnO. The introduction of Ru leads to bandgap narrowing and the emergence of impurity states, thereby enhancing visible light absorption. Charge density analysis reveals enhanced electron delocalization, while the projected density of states (PDOS) indicates strong hybridization between the Ru 4d orbitals and the ZnO electronic states. The density of states at the Fermi level, N(EF), exhibits a notable dependence on doping concentration and magnetic configuration. For non-magnetic states, N(EF) reaches 11 states/eV and 9.5 states/eV at 12.5% and 25% Ru concentrations, respectively. In ferromagnetic configurations, these values decrease to 0.65 states/eV and 1.955 states/eV, while antiferromagnetic states yield 4.945 states/eV and 0.65 states/eV. These variations highlight Ru’s crucial role in regulating electronic density, thereby affecting electrical conductivity, magnetic properties, and photocatalytic efficiency. The results offer theoretical guidance for designing high-performance Ru-doped ZnO photocatalysts.