Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (-ZrO): Density Functional Theory Theoretical Prospective.

Recently, monoclinic ZrO has received great technological importance because of its remarkable dielectric properties, high chemical stability, and high melting point. Herein, we introduce first-principles calculations using the Hubbard approach (DFT + ) to study the effects of doping with Nb and W on the electronic and optical properties of pristine ZrO. The introduction of dopant atoms into the pristine crystal structure led to the displacement of the bandgap edges and reallocation of the Fermi level.