Influence of Oxygen Vacancies on the Electronic and Optical Properties of Zirconium Dioxide from First-Principles Calculations

Although ZrO2 is a promising advanced functional material, the influence of oxygen vacancies (O-va) on the structural stability and electronic properties of monoclinic ZrO2 is unclear. In particular, the role of O-va on the optical properties of ZrO2 is not well understood. Here, we apply the first-principles approach to investigate the role of O-va on the structure, electronic and optical properties of ZrO2. Two ZrO2 phase: monoclinic and cubic structures are considered. The results show that the O-va is thermodynamically stable in both monoclinic and cubic structures. In particular, O-va-mono is more thermodynamically stable than O-va-cubic. The O-va improves the electronic properties of ZrO2 because of the role of the Zr-4d state and the O-2p state near the Fermi level. Importantly, the O-va widens the adsorption range of ZrO2. Therefore, we believe that oxygen vacancoes are beneficial for improving the electronic and optical properties of ZrO2.