Work

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

Year: 2025

Type: article

Abstract: 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.

Source: Optics

DOI: 10.3390/opt6040045

Authors: Desta Regassa Golja, Megersa Olumana Dinka

Institutions: University of Johannesburg, Adama Science and Technology University

Language: English

Topic: ZnO doping and properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,448

Funder: Adama Science and Technology University