Association of oxygen vacancies with carbon impurity in strontium titanate: first principles calculations

Strontium titanate has attracted both experimental and theoretical attention due to its high permittivity. Different growth methods yield various qualities of material, and thin-films grown using organic precursors lead to a high probability of carbon contamination. A defect attracting a great deal of attention in this material is the oxygen vacancy, mainly due to its mobility and electrical donor properties. This study presents density functional calculations of carbon substituting for titanium binding an oxygen vacancy in a near-by site.