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

ABSTRACT: 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 predict the best structure with the optimal properties for use in solar energy conversion devices. Hydrogen interstitials (Hi) in pristine m-ZrO₂ were found to lower the formation energy but without useful effects on the electronic or optical properties. Hydrogen mono- and co-occupying oxygen vacancy (Ov) were also inv

SUBMITTER: Tolba SA 

PROVIDER: S-EPMC6629681 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature