A route for tunable C-VO doped perovskite SrTiO3 functionalities through epitaxial strain engineering

Abstract

Using density functional theory calculations, the interaction between oxygen vacancies and carbon in bi-axially strained SrTiO3 has been investigated. CTi-Vo binding energy and reorientation of CTi have been examined for ±1%, ±2%, ±3% and ±4% compressive and tensile strains. The results show that compressive strain is an effective route to restrict the diffusion of electrically active Vo in the presence of CTi dopants. According to our results the reorientation barrier volumetric and bi-axial strain dependences differ in the compression and tension regimes and is expected to affect dielectric characteristics of SrTiO3 under an alternating electric field.