Oxygen Vacancies on SrO-terminated SrTiO3(001) Surfaces studied by Scanning Tunneling Spectroscopy

TL;DR

This study investigates the electronic effects of oxygen vacancies on SrO-terminated SrTiO3(001) surfaces using scanning tunneling spectroscopy and density-functional theory, revealing an in-gap level associated with oxygen vacancies.

Contribution

It provides experimental evidence of an in-gap transition level linked to oxygen vacancies on SrO-terminated surfaces, supported by theoretical predictions and analysis of surface segregation effects.

Findings

In-gap level observed at 2.7 eV above valence band maximum

Oxygen vacancy density increases with surface segregation

No discrete in-gap state detected on TiO2-terminated surfaces

Abstract

The electronic structure of SrTiO3(001) surfaces was studied using scanning tunneling spectroscopy and density-functional theory. With high dynamic range measurements, an in-gap transition level was observed on SrO-terminated surfaces, at 2.7 eV above the valence band maximum. The density of centers responsible for this level was found to increase with surface segregation of oxygen vacancies and decrease with exposure to molecular oxygen. Based on these finding, the level is attributed to surface O vacancies. A level at a similar energy is predicted theoretically on SrO-terminated surfaces. For TiO2-terminated surfaces, no discrete in-gap state was observed, although one is predicted theoretically. This lack of signal is believed to be due to the nature of defect wavefunction involved, as well as the possible influence of transport limitations in the tunneling spectroscopy measurements.