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Recently, a number of two-dimensional van der Waals (vdW) ferroelectrics have been reported, showing the potential to develop various ultra-thin smart devices down to the atomic monolayer limit. In particular, they have been demonstrated to exhibit intriguing polar domain structures. However, phenomenological thermodynamic models of vdW ferroelectrics, which can capture their ferroic domain structure evolution, are still lacking, limiting our further exploration of domain-structure-related applications. In this work, combining first-principles calculations, we construct a phenomenological phase field model for monolayer ferroelectrics, FEβ-In2Se3. Based on the model, one can calculate the phase stability, ferroelectric hysteresis curves, and domain structures of FEβ-In2Se3 under different loading conditions, showing the feasibility of electromechanically driving the rotation of in-plane polarization and manipulation of the domain structures. By including the second-order partial derivative gradient energy term, the model further captures well the antiferroelectric–ferroelastic domain structures of β′-In2Se3 observed in previous experiments. The developed phase field model should help better understand the domain structure evolution behavior in low-dimensional materials and promote further exploration of domain-structure-related applications. [ABSTRACT FROM AUTHOR]

We report a theoretical modeling of the flexoelectric response of dielectric–ferroelectric (DE–FE) multilayers based on phase field simulations in the framework of the Landau–Ginzburg–Devonshire (LGD) theory. The correlation between negative capacitance and flexoelectric response is revealed, and the single-domain and multi-domain models are compared. It shows that the dielectric layers drive the ferroelectric layer into a negative capacitance regime, and the flexoelectric response of the multilayer is maximal when the negative capacitance of the ferroelectric layer has a minimal absolute value. Moreover, the flexoelectric response peak will be shifted to a lower temperature by increasing the thickness of dielectric layer, indicating a possibility of achieving a stronger flexoelectric response at room temperature compared with that of pure ferroelectric. However, while the single-domain model shows that the flexoelectric response peak is simply shifted to a lower temperature with near constant peak value and width, the multi-domain model reveals a significant suppressing of the flexoelectric peak by the dielectric layer. This is attributed to the formation of the vortex domain state, which eases the depolarization effect and leads to large absolute value of negative capacitance of the ferroelectric layer. Our work provides new insights into flexoelectricity in ferroelectric heterostructures. [ABSTRACT FROM AUTHOR]

AlN thin films are enabling significant progress in modern optoelectronics, power electronics, and microelectromechanical systems. The various AlN growth methods and conditions lead to different film microstructures. In this report, phonon scattering mechanisms that impact the cross-plane (κz; along the c-axis) and in-plane (κr; parallel to the c-plane) thermal conductivities of AlN thin films prepared by various synthesis techniques are investigated. In contrast to bulk single crystal AlN with an isotropic thermal conductivity of ∼330 W/m K, a strong anisotropy in the thermal conductivity is observed in the thin films. The κz shows a strong film thickness dependence due to phonon-boundary scattering. Electron microscopy reveals the presence of grain boundaries and dislocations that limit the κr. For instance, oriented films prepared by reactive sputtering possess lateral crystalline grain sizes ranging from 20 to 40 nm that significantly lower the κr to ∼30 W/m K. Simulation results suggest that the self-heating in AlN film bulk acoustic resonators can significantly impact the power handling capability of RF filters. A device employing an oriented film as the active piezoelectric layer shows an ∼2.5× higher device peak temperature as compared to a device based on an epitaxial film. [ABSTRACT FROM AUTHOR]

Tip-force-induced domain switching in ferroelectrics has recently attracted extensive interest as it provides an alternative switching strategy that might ease the problems brought by electrical switching. From the viewpoint of mechanics, substrate elasticity can largely modify the tip-induced deformation of ferroelectric thin films. However, so far, discussions on the influence of substrate elastic properties on such domain switching still remain exclusive. Here, a phase-field model is employed to study the influence of substrate stiffness on the domain switching in BaTiO3 (BTO) thin films, with the strain and stress distributions in BTO thin films and substrates solved by the finite element method. The results demonstrate that the substrate stiffness and loading modes (i.e., pressing and sliding) have a great influence on the symmetry of strain and stress distributions. The switched domain size is highly dependent on the substrate stiffness and loading modes. The switching is more efficient for thin films on a softer substrate. Moreover, the domain could be switched more effectively by the sliding mode under relatively large forces. Our study thus provides a strategy to increase the mechanical switching efficiency of ferroelectric thin films via tuning the substrate elasticity. [ABSTRACT FROM AUTHOR]

Combining scanning force microscopy characterization and theoretical modeling, in this work, we performed an in-depth study on the electrical/mechanical switching and electroresistance effect in a BaTiO3 thin film. Correlations of the tip load (bias/force and loading time), the switched polarization magnitude, the surface potential, and the tunnel electroresistance are revealed for both electrical and mechanical switching. It is found that electrical switching (with a maximum bias of 4 V) leads to larger saturated switched polarization and sharper switched domain than mechanical switching (with a maximum force of 6600 nN). Meanwhile, mechanical switching exhibits generally smaller surface potential of the switched domain and a more significant tunnel electroresistance effect. However, the load time-dependence of performance is also more serious for mechanical switching. The different characteristics between electrical and mechanical switching are attributed to the charge injection and the switched domain size, which are believed to further affect the surface potential and the tunnel electroresistance of the thin film. At the end, an optimized hybrid switching strategy, which combines tip force and bias, is proposed and shown to be able to achieve complete polarization reversion, low charge injection, high switch speed, and strong tunnel electroresistance effect. [ABSTRACT FROM AUTHOR]

Dynamical phase field simulation is performed to reveal the dynamic characteristics of the tip-force-induced polarization switching in ferroelectric thin films. We demonstrate nontrivial influences of kinetic coefficient μ related to the second-order time derivative term in the dynamic equation of polarization on the mechanical switching behavior. It is found that such a term causes an oscillation feature of the switching process. Two characteristic switching times, i.e., the time when the inversed polarization begins to appear (denoted as τS1) and the time when the fraction of switched (c−) domain is largest during the loading process (denoted as τS2), can be defined to describe the tip-force-induced switching behavior. Both τS1 and τS2 are found to be affected by factors like misfit strain, temperature, and film thickness. Remarkably, the mechanical switching of polarization can be rather fast, with the switching time comparable to that of electrical switching. Due to the nontrivial dynamical effects, other important phenomena are observed: (a) the size and the pattern of switched domain (i.e., cylinder vs ring) in a single-point switching event strongly depend on the loading time, (b) the critical force of mechanical switching may be largely decreased by choosing a proper loading time, and (c) a large and stable domain pattern can still be written by a sweeping tip despite that the switched domain is not stable in the single-point switching event. Our study should provide new insights into the ultrafast phenomena in ferroelectric polarization switching under mechanical stimuli. [ABSTRACT FROM AUTHOR]

Magnetic skyrmions are promising candidates for next-generation information carriers. Many concepts and prototypes for skyrmion-based devices have been proposed, and most of the studies are based on the motion of isolated skyrmion. Nevertheless, so far, a comprehensive research of multi-skyrmion motion and related device design are still lacking. In this work, a skyrmion subtracter and a skyrmion diverter based on multi-skyrmion motion are numerically demonstrated in a voltage-gated synthetic antiferromagnetic racetrack. It shows that the number of skyrmions along an array n can be subtracted by an integer from 1 to n by proper control of the driving current density and the voltage-controlled magnetic anisotropy in a narrow racetrack, realizing the function of a skyrmion subtracter. Moreover, when the width of racetrack increases, a single array of skyrmions along the racetrack direction can redistribute along the voltage gate due to the blocking effect of the voltage-controlled magnetic anisotropy. As a result, the single array of skyrmions can split into several arrays, realizing the function of a skyrmion diverter. Our results thus provide guidelines for designing novel racetrack-type skyrmionic devices. [ABSTRACT FROM AUTHOR]

Ferroelectric size effect of BaTiO3 (BTO) tunnel junctions with metal Pt and/or oxide SrRuO3 (SRO) electrodes has been comprehensively investigated by the first-principle calculations. A vacuum layer is included in the supercell calculations, so that full-relaxation is achieved without artificial constraint on the supercell strains. We have constructed all of ten possible types of tunnel junctions with either symmetric or asymmetric geometries to systematically explore the influence of electrode/ferroelectric interfaces. The characteristics of atomic structure, polarization, charge density, and electrostatic potential for different geometries and sizes are revealed. It is found that the ferroelectric stability of a tunnel junction depends significantly on the details of the two electrode/ferroelectric interfaces, which present specific short- and long-range properties, e.g., local bonding environment, electronic screening, built-in field, etc. Result shows that Pt/BTO interfaces have strong coupling with ferroelectric distortion and thus play more dominant roles than the SRO/BTO interfaces in affecting the ferroelectric stability of the tunnel junctions. Particularly, it is found that Pt2/TiO2 interface can induce collective ferroelectric distortion in the initially non-distorted barrier. With a full-relaxation of the strains, an abnormal enhancement of ferroelectricity by Pt2/BaO interface due to Pt-O bonding effect is demonstrated, where a strong interfacial-bonding-related polarizing field is verified. Also importantly, polarization stability of asymmetric tunnel junctions is found dependent on direction, manifested with the appearing of a new critical thickness, below which the tunnel junction loses polarization bistability. Furthermore, it shows that the local features of a specific electrode/ferroelectric interface (e.g., the interfacial atomic structure, local polarization, charge transfer, and potential step) are well kept in different types of tunnel junctions. By analyzing and summarizing the results, our results suggest that traditional phenomenological models need several modifications in order to quantitatively reproduce the size effect of ferroelectric tunnel junctions. Our study provides a comprehensive picture of the ferroelectric size effect in BTO tunnel junctions as a function of electrode/ferroelectric interfaces and should have valuable implications for future studies and applications. [ABSTRACT FROM AUTHOR]

Based on the phase field simulations, effects of the surface charge screening and temperature on the vortex domain structure of the ferroelectric nanodot have been investigated. Our calculations show that the ferroelectric nanodot adopts a rhombohedral vortex domain pattern under an ideal open-circuit boundary condition. With the increase of the surface charge screening, the dipole vortex gradually rotates and appears rhombohedral-orthorhombic-tetragonal transformation. By adjusting the surface charge screening, the polar single domain and multi-vortices domain patterns with zero toroidal moment have been obtained near the phase transition temperature. More importantly, temperature and charge screening 'T-C' phase diagram has been summarized, which indicates an effective method to control the vortex domain structure in the low-dimensional ferroelectric nanostructures. [ABSTRACT FROM AUTHOR]

Photocurrent system of the ferroelectric nanocylinder (FNC), including nanodisks, nanorods, and nanowires, sandwiched between metal electrodes with the short-circuit boundary conditions has been designed and investigated. Taking into account the polarization charge screening in the electrodes and near-surface inhomogeneous polarization distribution, a theoretical model for investigating the photoinduced current of the FNC under the illumination of light was established. Our results show that the photocurrent of the FNC can be totally controlled by adjusting its size and states of the polarization “up” and “down.” Especially, reversing an applied stress can obviously change the photocurrent of the FNC, which is particularly significant near the stress-dependent para/ferroelectric phase transition. This piezophotovoltaic effect may have good potential for applications in high-sensitivity photomechanical sensors, memories, switchable nanodevices, or other photovoltaic nanodevices. [ABSTRACT FROM AUTHOR]

Combining the nonequilibrium Green’s functions with the density-functional theory, we investigated the structural and electronic properties of silica junctions sandwiched between Al electrodes. The results show that the oxygen vacancies and tensile strain field play an important role in the electron transport properties of these two-probe systems. Sizable changes in leakage current across the barrier are found for the oxygen deficient system. It is found that Si dangling bonds formed by the introduction of oxygen vacancies are the main building blocks of the conduction channel in silica thin film. The midband gap states generated by the Si dangling bonds contribute to the leakage current. Detail analysis shows that four conduction channels are generated in silica junction after the presence of oxygen vacancies, resulting in a large enhancement of the electron transmission coefficient at the Fermi level. This leakage current mechanism provides useful information in the microelectronic designs. [ABSTRACT FROM AUTHOR]

Ordered Au nanodisk arrays were fabricated on glass substrates using nanosphere lithography combined with a two-step reactive ion etching technique. The optical properties of these arrays were investigated both experimentally and theoretically. Specifically, the effects of disk diameter on localized surface plasmon resonance (LSPR) were characterized and compared with results from discrete dipole approximation (DDA) calculations. The effects of glass substrate, Cr interfacial layer, and Au thickness on LSPR were investigated computationally. Furthermore, thermal treatment was found to be essential in improving the nanodisk arrays’ LSPR properties. Using atomic force microscopy and DDA calculations, it was established that the improvements in LSPR properties were due to thermally induced morphologic changes. Finally, microfluidic channels were integrated with the annealed disk arrays to study the sensitivity of LSPR to the change in surroundings’ refractive index. The dependence of LSPR on surroundings’ refractive index was measured and compared with calculated results. [ABSTRACT FROM AUTHOR]

The polarization, charge offset, dielectric, and pyroelectric properties of a compositionally graded ferroelectric rod inside a high-pressure polyethylene tube are studied using a thermodynamic model based on the Landau-Ginzburg-Devonshire formulation. The calculated distribution of the polarization in the rod is nonuniform, and the corresponding charge offset, dielectric, and pyroelectric properties vary according to the applied pressure. This behavior may be used as a convenient means to control these properties for design optimization. [ABSTRACT FROM AUTHOR]

Recently, a number of two-dimensional van der Waals (vdW) ferroelectrics have been reported, showing the potential to develop various ultra-thin smart devices down to the atomic monolayer limit. In particular, they have been demonstrated to exhibit intriguing polar domain structures. However, phenomenological thermodynamic models of vdW ferroelectrics, which can capture their ferroic domain structure evolution, are still lacking, limiting our further exploration of domain-structure-related applications. In this work, combining first-principles calculations, we construct a phenomenological phase field model for monolayer ferroelectrics, FEβ-In2Se3. Based on the model, one can calculate the phase stability, ferroelectric hysteresis curves, and domain structures of FEβ-In2Se3 under different loading conditions, showing the feasibility of electromechanically driving the rotation of in-plane polarization and manipulation of the domain structures. By including the second-order partial derivative gradient energy term, the model further captures well the antiferroelectric–ferroelastic domain structures of β′-In2Se3 observed in previous experiments. The developed phase field model should help better understand the domain structure evolution behavior in low-dimensional materials and promote further exploration of domain-structure-related applications. [ABSTRACT FROM AUTHOR]