The electronic structure, optical and magnetic properties of Cu, Fe, Mn, Ni, and V Doped Bi2WO6 in the visible light region

Abstract The elastic and mechanical properties of intrinsic Bi 2 WO 6 semiconductors, along with the electronic, optical, and magnetic properties of Cu-, Fe-, Mn-, Ni-, and V-doped Bi 2 WO 6 at a uniform doping concentration of 6.25%, are studied using density functional theory (GGA+U). The study shows that intrinsic Bi 2 WO 6 semiconductors exhibit good mechanical stability, anisotropy, and mixed ionic-covalent characteristics (Poisson’s ratio ν = 0.17), classifying them as brittle oxide materials (B/G ≈ 0.8). Compared to intrinsic Bi 2 WO 6 , the doped Bi 2 WO 6 exhibits a narrower bandgap, a broader absorption spectrum, and higher optical sensitivity. Their optical properties in the visible light range surpass those of intrinsic Bi 2 WO 6 , making them more promising for use as semiconductor catalysts. Notably, Cu- and V-doped Bi 2 WO 6 exhibit higher absorption coefficients in the visible light region compared to other element-doped Bi 2 WO 6 , with a broader absorption spectrum and more pronounced photocatalytic effects. Furthermore, Cu-, Fe-, Mn-, Ni-, and V-doped Bi 2 WO 6 materials exhibit characteristics of diluted magnetic semiconductors, The total magnetic moments are 1.793 μ B (Bi 1.9375 Cu 0.0625 WO 6 ), 3.086 μ B (Bi 1.9375 Fe 0.0625 WO 6 ), 3.823 μ B (Bi 1.9375 Mn 0.0625 WO 6 ), 1.257 μ B (Bi 1.9375 Ni 0.0625 WO 6 ), and 1.859 μ B (Bi 1.9375 V 0.0625 WO 6 ). Bi 1.9375 Mn 0.0625 WO 6 exhibits ferromagnetic ordering, while Bi 1.9375 Cu 0.0625 WO 6 , Bi 1.9375 Fe 0.0625 WO 6 , Bi 1.9375 Ni 0.0625 WO 6 , and Bi 1.9375 V 0.0625 WO 6 exhibit Ferrimagnetic ordering. Compared to other element-doped Bi 2 WO 6 , Bi 1.9375 Mn 0.0625 WO 6 shows a larger energy difference between the FM and NM ordering states(Δ E = 18.510 eV), demonstrating stronger magnetic ordering than Cu-, Fe-, Ni-, and V-doped Bi 2 WO 6 , and these materials hold potential for application in electronic spin-polarized devices.