Computational research of electronic, optical and magnetic properties of Ce and Nd co-doped ZnO

Abstract

We have performed a systematical calculations for Ce and Nd co-doped ZnO using the first principles method. The ZnO crystal with two Zn atoms substituted by Ce and Nd atoms is direct band gap, and the Fermi level moves upward into conduction band with the n-type properties. At the same time, the band gaps of Ce and Nd co-doped model are bigger than that of single Ce or Nd doped systems, and there are more electrons near the Fermi level. Ce or Nd doped ZnO is half-metallic and the total magnetic moments mainly come from the contribution of Ce 4f and Nd 4f states. The Ce and Nd co-doped makes the crystal undergo transition from AFM to FM to AFM with the change of Ce-Nd distance. Ce and Nd co-doped ZnO can enhance absorption in the visible range, and all optical coefficients of Ce and Nd co-doped ZnO have obviously red-shift in low energy range.