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Influence of Nd-Doping on Electronic Structure and Optical Properties of ZnO

A detailed first-principles study of electronic structure and optical properties of Nd-doping ZnO with various concentrations of Nd was performed using density functional theory. The results show that the band gap of Nd-doping ZnO slightly widens with the increasing Nd concentration, this is because the conduction band undergoes a greater shift toward the lower-energy region than the valence band, which is agreement with experimental results. Furthermore, in comparison to pure-ZnO, the Fermi level shifts into the conduction band after Nd-doping ZnO. And the calculated result of imaginary part of dielectric function of Nd-doping ZnO shows that there is a sharp peak in the lower-energy region, which is due to the electrons transition between d-d orbital of Nd atom.