Atomic Origin of Ti Deficient Dislocation in SrTiO3 Bicrystal and Their Electronic Structures

TL;DR

This study reveals that dislocation cores in SrTiO3 bicrystals are Ti deficient due to atomic substitutions and vacancies, affecting their electronic structures and offering pathways for device engineering.

Contribution

It provides detailed atomic-scale characterization of Ti deficiency and oxygen vacancies at dislocation cores in SrTiO3, contrasting with previous enrichment observations.

Findings

Ti deficiency at dislocation cores due to Sr substitution

Presence of oxygen vacancies and reduced Ti at dislocation sites

Atomic structure variations influence material properties

Abstract

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain boundary of SrTiO3 (STO) is characterized by spherical aberration corrected scanning transmission electron microscopy (Cs-STEM) and spectroscopy. In contrast to previous studies, the deficiency instead of enrichment of titanium (Ti) is observed at the dislocation cores mainly due to the Sr substitution and under occupancy of Ti. The presence of oxygen vacancies and partially reduced Ti are also detected at the Ti deficient dislocations cores. These findings indicate the atomic structure of dislocations can be very different even they have the same Burges vectors. Controllable elemental segregation in the dislocations and grain boundaries via bicrystal engineering should be very useful for design of devices with novel functions.