Restriction of Oxygen Vacancy in Oxygen-Deficient Srtio3 Via Substitution Dopants in B Site: Density Functional Theory Calculations.
Abstract
Capacitors and gate dielectrics are just two examples of when strontium titanate's (SrTiO3) dielectric properties would be helpful. Unintentional oxygen vacancy in as-grown SrTiO3 during growth conditions makes it electrically active due to positively charged oxygen vacancy which is more stable than its neutral form. Controlling of the electrical activity of Vo is an importance to tailor the electrical feature of SrTiO3. The electrical and structural characteristics of metal-doped SrTiO3 have been investigated using First-principal simulation. Mg, Ni and Cu have been incorporated as substitutions for Ti, in oxygen-deficient SrTiO3. Inherent Oxygen vacancy forms strong binding with dopant substituting Ti with binding energy up to 4.41±0.09 eV for CuTi-Vo complex. MTi and more specifically CuTi could help counteract or capture the Vo effect in as-grown SrTiO3. Doping with dopants that act as electron captures could be the effective and reliable route to confine electrically active Vo in SrTiO3
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