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 Bi2WO6 semiconductors, along with the electronic, optical, and magnetic properties of Cu-, Fe-, Mn-, Ni-, and V-doped Bi2WO6 at a uniform doping concentration of 6.25%, are studied using density functional theory (GGA+U). The study shows that intrinsic Bi2WO6 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 Bi2WO6, the doped Bi2WO6 exhibits a narrower bandgap, a broader absorption spectrum, and higher optical sensitivity. Their optical properties in the visible light range surpass those of intrinsic Bi2WO6, making them more promising for use as semiconductor catalysts. Notably, Cu- and V-doped Bi2WO6 exhibit higher absorption coefficients in the visible light region compared to other element-doped Bi2WO6, with a broader absorption spectrum and more pronounced photocatalytic effects. Furthermore, Cu-, Fe-, Mn-, Ni-, and V-doped Bi2WO6materials exhibit characteristics of diluted magnetic semiconductors, The total magnetic moments are 1.793 μB (Bi1.9375Cu0.0625WO6), 3.086 μB (Bi1.9375Fe0.0625WO6), 3.823 μB (Bi1.9375Mn0.0625WO6), 1.257 μB (Bi1.9375Ni0.0625WO6), and 1.859 μB (Bi1.9375V0.0625WO6). Bi1.9375Mn0.0625WO6 exhibits ferromagnetic ordering, while Bi1.9375Cu0.0625WO6, Bi1.9375Fe0.0625WO6, Bi1.9375Ni0.0625WO6, and Bi1.9375V0.0625WO6 exhibit Ferrimagnetic ordering. Compared to other element-doped Bi2WO6, Bi1.9375Mn0.0625WO6 shows a larger energy difference between the FM and NM ordering states(ΔE = 18.510 eV), demonstrating stronger magnetic ordering than Cu-, Fe-, Ni-, and V-doped Bi2WO6，and these materials hold potential for application in electronic spin-polarized devices.