A-Site Doping to Alter Oxygen Vacancy Diffusion in SrTiO₃.

ABSTRACT: Doped SrTiO₃ is a promising material for many applications where oxygen vacancy diffusion is either critical to device function or a source of failure. This work provides new insight into long-range oxygen vacancy diffusion in SrTiO₃ doped with Mn²⁺, Cr³⁺, or Fe²⁺ on the A-site. Density functional theory and the nudged elastic band method are used to calculate oxygen vacancy diffusion barriers adjacent to the dopant and at remote sites. Relative to the pure SrTiO₃ structure, doping was found to raise the diffusion barrier for V_O ^•• vacancies and lower the diffusion barrier for V_O ^x vacancies. Furthermore, a doping trapping radius of 6 Å was found for both the V_O <

SUBMITTER: Repa GM 

PROVIDER: S-EPMC11191107 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature