Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles
- Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, 1206 W Green Street, Urbana, Illinois 61801 (United States)
The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO{sub 3} and the wide band gap semiconductor TiO{sub 2}, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO{sub 3}, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO{sub 3}, the interface is found to be rectifying with a Schottky barrier of ≈1.3–1.6 eV, in good agreement with experiment. In the minority spin, SrRuO{sub 3} exhibits a Schottky barrier alignment with TiO{sub 2} and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO{sub 3} recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.
- OSTI ID:
- 22597768
- Journal Information:
- Journal of Applied Physics, Vol. 120, Issue 3; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALIGNMENT
DIPOLES
ELECTRONIC STRUCTURE
ENERGY CONVERSION
EPITAXY
FERMI LEVEL
HETEROJUNCTIONS
INTERFACES
RUTHENIUM COMPOUNDS
SCHOTTKY BARRIER DIODES
SEMICONDUCTOR MATERIALS
SPIN
STRONTIUM OXIDES
TITANIUM OXIDES