First Principal calculations of carbon impurity and oxygen vacancy binding in perovskite BaZrO 3 under bi-axail (001) strain

The binding between carbon replacing Zr (CZr) and oxygen vacancy (Vo) in bi-axially strained BaZrO₃ has been investigated using density functional theory calculations. The binding energy of Vo-CZr has been examined for compressive and tensile strains of ±1%, ±2%, ±3%, and ±4% within the (001) plane. The results indicate that carbonate ion is generated when CZr dopant is present in strained BaZrO₃. Bi-axial tensile stress effectively restricts the diffusion of electrically active Vo in strained BaZrO₃. Our results provide evidence that the combination of carbon impurities and bi-axial strain is an effective method for adjusting the mobility of electrically active oxygen vacancies and regulating the electrical properties of perovskite BaZrO₃ thin films