Structural and Electronic Properties of Cr Substituted Ti in Oxygen-Deficient Srtio3: Density Functional Theory Calculations

Abstract

Capacitors and gate dielectrics are just two examples of when strontium titanate's dielectric properties would be helpful. The electrical and structural characteristics of Cr-doped B-site SrTiO3 have been investigated using First-Principle simulation. CrTi is a shallow acceptor because of the difference in valence between Ti and Cr; the results reveal that substituting a Ti ion Cr ion causes an internal strain originating from the offset between Ti-O and Cr-O bonding lengths. However, oxygen vacancy formation is significantly promoted in oxygen-poor environments. With a binding energy of 0.52±0.09 eV and no states in the gap, we discover that Vo may be attached to CrTi. We discussed how CrTi could help counteract or capture oxygen vacancy effects.