An investigation of the electronic structure and optical properties of Pd-doped SnO₂ based on first principles

Abstract This study employs density functional theory (DFT) to investigate the impact of Palladium (Pd) doping on the structural, electronic, and optical properties of rutile tin oxide (SnO 2 ). In the analysis, Pd dopant atoms replaced Sn atoms, effectively shifting the rutile SnO 2 absorption edge closer to the visible light spectrum. The calculated band gap of 3.515 eV for pure rutile SnO 2 is in good agreement with experimental findings. The real and imaginary components of dielectric function show that absorption edges are relocated to the visible spectrum as a result of Pd-doping. This modification implies that Pd-doped SnO 2 has promise for photocatalytic applications because of its highest wavelength absorption coefficient. A red shift in the infrared absorption spectra was generated by decreasing band gaps and rising PDOS with increasing Pd content across all states. The influence of Pd atoms, particularly in the low-energy region, was confirmed by comparing the permeability of Pd-doped SnO 2 perovskite with other experimental and theoretical findings. These results clarify how Pd doping modifies the rutile SnO 2 performance, enabling its application in advanced photocatalysis.