Role of Lattice Strain and Defect Chemistry on the Oxygen Vacancy Migration at the (8.3% Y2O3-ZrO2) / SrTiO3 Hetero-Interface: A First Principles Study

Abstract

We report on the mechanism and the upper limits in the increase of oxygen ion conductivity at oxide hetero-interfaces, particularly the 8.3%Y2O3-ZrO2/SrTiO3 (YSZ/STO) as a model interface. We consider two factors contributing to the increase in ionic conductivity at or near the interface: 1) a favorable strain state to shift and/or change the symmetry of electron energy levels to provide improved charge transfer and mobility. 2) the alteration of the defect chemistry to enhance the density and distribution of oxygen vacancies. First principles and Kinetic Monte-Carlo simulations were performed to identify the atomic-scale nature of the hetero-interface and the oxygen vacancy migration barriers and diffusivity. Our results suggest that the modulation in both the lattice strain and the defect chemistry due to the YSZ/STO interface can enhance the ionic conductivity in YSZ up to six orders of magnitude by reducing the migration barrier and increasing the oxygen vacancy concentration, respectively.