Computational Design of Novel Hydrogen-Doped, Oxygen-Deficient Monoclinic Zirconia with Excellent Optical Absorption and Electronic Properties

Monoclinic ZrO2 has recently emerged as a new highly efficient material for the photovoltaic and photocatalytic applications. Herein, first-principles calculations were carried out to understand how Hydrogen doping can affect the electronic structure and optical properties of the material. The effects of Hydrogen interstitial and substitutional doping at different sites and concentrations in m-ZrO2 were examined by an extensive model study to...