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The control of the in-plane domain evolution in ferroelectric thin films is not only critical to understanding ferroelectric phenomena but also to enabling functional device fabrication. However, in-plane polarized ferroelectric thin films typically exhibit complicated multi-domain states, not desirable for optoelectronic device performance. Here we report a strategy combining interfacial symmetry engineering and anisotropic strain to design single-domain, in-plane polarized ferroelectric BaTiO3 thin films. Theoretical calculations predict the key role of the BaTiO3/PrScO3 (110) O substrate interfacial environment, where anisotropic strain, monoclinic distortions, and interfacial electrostatic potential stabilize a single-variant spontaneous polarization. A combination of scanning transmission electron microscopy, piezoresponse force microscopy, ferroelectric hysteresis loop measurements, and second harmonic generation measurements directly reveals the stabilization of the in-plane quasi-single-domain polarization state. This work offers design principles for engineering in-plane domains of ferroelectric oxide thin films, which is a prerequisite for high performance optoelectronic devices. In-plane polarized ferroelectric thin films typically exhibit complicated multidomain states, not desirable for optoelectronic device performance. Here, the authors combine interfacial symmetry engineering and anisotropic strain to design single-domain in-plane polarized ferroelectric BaTiO3 films. [ABSTRACT FROM AUTHOR]

We investigated the influence of dislocations, located at the interface of a ferroelectric film and its underlying substrate, on the ferroelectric hysteresis loop including the remanent polarization and coercive field using phase-field simulations. We considered epitaxial ferroelectric BaTiO3 films and found that the hysteresis loop is strongly dependent on the type and density of interfacial dislocations. The dislocations that stabilize multiple ferroelectric variants and domains reduce the coercive field, and consequently, the corresponding remanent polarization also decreases. [ABSTRACT FROM AUTHOR]

The domain stability and domain structures of (001)-oriented PbTiO3 ferroelectric thin films subject to anisotropic in-plane strains were studied using phase-field method. Based on the simulation results, a room temperature domain/phase stability diagram was constructed for PbTiO3 thin films with the in-plane strains ranging from -5% to 5%. The predicted diagram is both quantitatively and qualitatively different from those obtained using thermodynamic calculations based on a single-domain assumption. [ABSTRACT FROM AUTHOR]

A single-domain thermodynamic theory is employed to predict the spontaneous polarizations of (001)c, (101)c, and (111)c oriented epitaxial BiFeO3 thin films grown on dissimilar substrates. The effects of various substrate-induced strains on the spontaneous polarization were studied. The dependences of the spontaneous polarization on film orientations and the types of substrate-induced strains were analyzed. [ABSTRACT FROM AUTHOR]

c-axis oriented epitaxial films of the ferroelectric BaTiO3 have been grown on (001) Si by reactive molecular-beam epitaxy. The orientation relationship between the film and substrate is (001) BaTiO3∥(001) Si and [100] BaTiO3∥[110] Si. The uniqueness of this integration is that the entire epitaxial BaTiO3 film on (001) Si is c-axis oriented, unlike any reported so far in the literature. The thermal expansion incompatibility between BaTiO3 and silicon is overcome by introducing a relaxed buffer layer of BaxSr1-xTiO3 between the BaTiO3 film and silicon substrate. The rocking curve widths of the BaTiO3 films are as narrow as 0.4°. X-ray diffraction and second harmonic generation experiments reveal the out-of-plane c-axis orientation of the epitaxial BaTiO3 film. Piezoresponse atomic force microscopy is used to write ferroelectric domains with a spatial resolution of ∼100 nm, corroborating the orientation of the ferroelectric film. [ABSTRACT FROM AUTHOR]

Ferroelectric domain morphologies in (001) PbZr1-xTixO3 epitaxial thin films were studied using the phase-field approach. The film is assumed to have a stress-free top surface and is subject to a biaxial substrate constraint. Both the electrostatic open-circuit and short-circuit boundary conditions on the film surfaces were considered. The phase-field simulations indicated that in addition to the known tetragonal and rhombohedral phases, an orthorhombic phase becomes stable in films under large tensile constraints. The orthorhombic domain structure contains (100) and (010) 90° domain walls and (110) and (1–10) 180° domain walls. For the rhombohedral phase in a thin film, the domain walls are found to be along {101}, (100), and (010) of the prototypical cubic cell. It is shown that the short-circuit boundary condition and compressive substrate constraint enhance the out-of-plane polarization component while the open-circuit boundary condition and tensile substrate constraint suppress it. It is also shown that the depolarization field promotes the formation of herringbonelike morphology for the rhombohedral phase. [ABSTRACT FROM AUTHOR]

Cracks in solid-state materials are typically irreversible. Here we report electrically reversible opening and closing of nanoscale cracks in an intermetallic thin film grown on a ferroelectric substrate driven by a small electric field (~0.83 kV/cm). Accordingly, a nonvolatile colossal electroresistance on–off ratio of more than 108 is measured across the cracks in the intermetallic film at room temperature. Cracks are easily formed with low-frequency voltage cycling and remain stable when the device is operated at high frequency, which offers intriguing potential for next-generation high-frequency memory applications. Moreover, endurance testing demonstrates that the opening and closing of such cracks can reach over 107 cycles under 10-μs pulses, without catastrophic failure of the film. [ABSTRACT FROM AUTHOR]

The ferroelectric domain structures of epitaxial BiFeO3 thin films on miscut substrates were studied using a phase-field model. The effects of substrate vicinality towards (100) are considered by assuming charge-compensated surface and film/substrate interface. The predicted domain structures show remarkable agreement with existing experimental observations, including domain wall orientations and local topological domain configurations. The roles of elastic, electric, and gradient energies on the domain structures were analyzed. It is shown that the substrate strain anisotropy due to the miscut largely determines the domain variant selection and domain configurations. [ABSTRACT FROM AUTHOR]

Local polarization switching in epitaxial ferroelectric thin films in the presence of ferroelastic domain walls was studied using phase-field approach. The nucleation bias profile across a twin wall was analyzed, and the localization of preferential nucleation sites was established. This analysis was further extended to a realistic domain structure with multiple twin boundaries. It was observed that the local nucleation voltage required for a 180° domain switching is closely related to the number of such local defects. [ABSTRACT FROM AUTHOR]

Strain is generally known to increase the coercive field of a ferroelectric thin film as compared to a stress-free single crystal or a strain-relaxed film. We studied the coercive fields and remanent polarizations of (001)-oriented epitaxial barium titanate thin films using the phase-field approach. It is demonstrated, while the remanent polarization decreases as in-plane strain changes from being compressive to tensile, the variation of coercive field with strain is complicated. We noted more than two times drop in coercive field with a reduction of compressive strain of only ∼0.05%, which we attribute to the existence of multiple ferroelectric phases. [ABSTRACT FROM AUTHOR]

We studied the phase transitions, domain morphologies, and polarizations in BaTiO3/SrTiO3 superlattices grown on SrTiO3 substrates. Using the phase field approach, we discovered the remarkable influence of film/substrate interfacial coherency on the ferroelectricity of the SrTiO3 layers within a superlattice: it is an orthorhombic ferroelectric for an incoherent interface while it exhibits only induced polarization by the adjacent BaTiO3 layers for a coherent interface. We presented the domain morphologies within individual BaTiO3 and SrTiO3 layers which have different ferroelectric symmetries. The results are compared to ultraviolet Raman spectroscopy and variable temperature x-ray diffraction measurements. [ABSTRACT FROM AUTHOR]

The domain structures in a ferroelectric thin film are studied using a phase-field model. A cubic-to-tetragonal ferroelectric phase transition in lead titanate thin film is considered. Both elastic interactions and electrostatic interactions are taken into account. The focus is on the effect of electrical boundary conditions on the domain morphologies and volume fractions. It is shown that different electric boundary conditions may have a significant effect on the domain structures. [ABSTRACT FROM AUTHOR]