Band alignment in visible-light photo-active CoO/SrTiO3 (001) heterostructures


Epitaxial oxide heterostructures are of fundamental interest in a number of problems ranging from oxide electronics to model catalysts. The epitaxial CoO/SrTiO3 (001) heterostructure on Si(001) has been recently studied as a model oxide catalyst for water splitting under visible light irradiation (Ngo et al., J. Appl. Phys. 114, 084901 (2013)). We use density functional theory to investigate the valence band offset at the CoO/SrTiO3 (001) interface. We examine the mechanism of charge transfer and dielectric screening at the interface and demonstrate that charge transfer is mediated by the metal-induced gap states in SrTiO3, while the dielectric screening at the interface is largely governed by the ionic polarization of under-coordinated oxygen. Based on this finding, we argue that strain relaxation in CoO plays a critical role in determining the band offset. We find that the offsets of 1.36–1.10 eV, calculated in the Schottky-limit are in excellent agreement with the experimental value of 1.20 eV. In addition, we investigate the effect of the Hubbard correction, applied on the Co 3d states, on the dipole layer and potential shift at the interface.

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