The investigation of Ce doped ZnO crystal: The electronic, optical and magnetic properties

The electronic, optical and magnetic properties of Ce doped ZnO crystal have been studied by using first principles method. The research of formation energies show that Ce doped ZnO is energetically stable, and the formation energies reduce from 6.25% to 12.5% for Ce molar percentage. The energy band is still direct band gap after Ce doped, and band gap increases with the increase of Ce-Ce distance. The Fermi level moves upward into conduction band and the DOS moves to lower energy with the increase of Ce concentration, which showing the properties of n-type semiconductor. The calculated optical properties imply that Ce doped causes a red-shift of absorption peaks, and enhances the absorption of the visible light. The transition from ferromagnetic to antiferromagnetic has been found in Ce doped ZnO.