The first-principles study of electronic structures, magnetic and optical properties for Ce-doped ZnO

摘要

Electronic structures, magnetic and optical properties of Ce-doped zinc-blende ZnO are studied by the first-principles of local spin density approximation based on the density function theory (DFT). Band structures, total density of states (TDOS), partial density of states (PDOS), ferromagnetic (FM), antiferromagnetic (AFM) and optical properties of Ce-doped ZnO are examined. The results show that the Fermi level move up to the conduction band and Ce-doped zinc-blende ZnO exhibits metallic, the band-gap become wider, and their conductivity are significantly improved in comparison to undoped system. All of these materials are direct transition semiconductor and shown metallic property. The conduction band and density of states have an obvious change. The Ce 4f orbital move into the conduction band, thus the bottom of conduction bands move to the low energy and show magnetism. The magnetic moments mainly arise from the Ce 4f orbitals. The absorption edge shift to the blue orientation and its intensity descend, which suggest the Ce-doped ZnO can be applied in magnetic system and photo-electronic sensor.