Tailoring of the Band Gap in Transition Metal-doped ZnO: First Principle Calculations☆

Abstract We investigated transition metal doped ZnO in order to explore the influence of doping on structural, optical properties and magnetic behavior. The band structure and total density of states for various percentages of metals in ZnO were calculated with the help of density functional theory (DFT) using generalized gradient approximation (GGA). Calculations revealed the shifting of Fermi level in the conduction band with increasing metal concentrations. The magnetic properties demonstrated that metal doped ZnO has ferromagnetic nature and the magnetic moment was consistent with the predicted trend of Hund's rule for maximizing the magnetic moments of the doped TM ions. The results were also compared with the previous reported data, which is consistent with the results obtained here.