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We studied strain-induced polarization and resulting conductivity in thenonpolar/nonpolar CaZrO3/SrTiO3 (CZO/STO) heterostructure (HS) system by meansof first-principles electronic structure calculations. By modeling four typesof CZO/STO HS-based slab systems, i.e., TiO2/CaO and SrO/ZrO2 interface modelswith CaO and ZrO2 surface terminations in each model separately, we found thatthe lattice-mismatch-induced compressive strain leads to a strong polarizationin the CZO film, and as the CZO film thickness increases, there exist aninsulator-to-metal transition. The polarization direction and criticalthickness of the CZO film for forming interfacial metallic states depend on thesurface termination of CZO film in both types of interface models. In theTiO2/CaO and SrO/ZrO2 interface models with CaO surface termination, the strongpolarization drives the charge transfer from the CZO film to the first few TiO2layers in the STO substrate, leading to the formation of Two-DimensionalElectron Gas (2DEG) at the interface. In the HS models with ZrO2 surfacetermination, two polarization domains with opposite directions were formed inthe CZO film, which results in the charge transfer from the middle CZO layer tothe interface and surface, respectively, leading to the co-existence of the2DEG on the interface and the Two-Dimensional Hole Gas (2DHG) at the middle CZOlayer. These findings open a new avenue to achieve 2DEG (2DHG) inperovskite-based HS systems via polarization discontinuity.

acs applied materials and interfaces

Creating Two-Dimensional Electron Gas in Nonpolar Oxide Interface via  Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3  Heterostructure