A Route for Tunable C-Vo Doped Perovskite SrTiO3Functionalities Through Epitaxial Strain Engineering

Using density functional theory calculations, the interaction between oxygen vacancies and carbon in bi-axially strained SrTiO 3 has been investigated. C Ti -V o binding energy and reorientation of C Ti 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 V o in the presence of C Ti 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 SrTiO 3 under an alternating electric field.