ZnFe2O4 Magnetic Material: A Comparative DFT and DFT + U Study

Abstract

Solid-state synthesis has been used to create ZnFe2O4 materials. The physical phases of ZnFe2O4 were characterized using X-ray diffraction (XRD). Above 800 °C. The particle size of pure ZnFe2O4 is between 20 and 50 nm, and a homogeneous particle distribution were achieved. Materials Studio Software was used to simulate the band structure, density of states (DOS), and optical characteristics of ZnFe2O4 using density functional theory (DFT). The results suggest that using the GGA + U functional to compute the energy band of normal spinel ZnFe2O4 is a good method. The direct band gap of ZnFe2O4 crystal is 1.502 eV. Near the Fermi level, the conduction band of ZnFe2O4 contributes to the 3d orbital of Fe and the 2p orbital of O, whereas the valence band contributes primarily to the 2p orbital of O. In the visible light area, ZnFe2O4 possesses outstanding optical characteristics and significant absorption. It may be utilized as a visible light photocatalytic material, and it also contains magnets, which makes recycling easier.