Effect of Fe doping on the structural and electronic properties of wurtzite ZnO using first principles calculations

Abstract

This paper reports the structural and electronic properties of pristine ZnO, Fe_Zn and Fe_i defect systems using spin polarized DFT + U calculations implemented in VASP code. No appreciable changes were found on the lattice parameters of Fe-incorporated ZnO crystal. However, the Fe-O bond length was shortened with a Fe_Zn defect, and lengthened with a Fe_i defect. Band structure and DOS calculations showed nonmagnetic behavior of pristine ZnO, while ferromagnetic behavior for the defect systems is due to asymmetrical contribution of impurity Fe 3d defect states in the band gap region.