Effect of Zn Doped on Electronic and Optical Properties of HfO: A DFT Study

In the present work,the structural, electronic, and optical properties of cubic Hf(1-x)ZnxO2(x=0, 0.25) have been studied by using self-consistent full potential linearized augmented plane wave (FP-LAPW) method with PBE-sol and mBJ potentials. The lattice parameter of un-doped cubic HfO2 was found to be in good agreement with the previous experimental work. A decrease in the lattice parameter and band gap as well, found on the doping of Zn impurities to the cubic HfO2, which has been reflected in the band structure and density of states diagrams. The band structure diagram revealed insulating nature of c-HfO2 with band gap of 5.81 eV, nevertheless metallic nature has been observed in Hf0.75Zn0.25O2. We also presented the optical properties such as the real and imaginary part of dielectric function the refractive index and the absorption coefficient etc. The computed results show that Zn doped Hafnia are perfectly suited for optoelectronic devices operating in the deep blue and near-ultraviolet (UV) region. The origin of dielectric function from the change in hybridization of the Hf-5d, Zn-3d, O-2porbital and the Hf-6s, Zn-4s,O-2s orbital, which are responsible for engineering energy positions and shapesof the valence-band (VB) top and the conduction band (CB) bottom, respectively.