Search Results (634)

Barium titanate (BaTiO₃) has long been recognized as a promising photocatalyst for solar-driven water splitting due to its unique ferroelectric, piezoelectric, and electronic properties. This review provides a comprehensive analysis of atomistic simulation studies of BaTiO₃, highlighting the role of density functional theory (DFT), ab initio molecular dynamics (MD), and classical all-atom MD in exploring its photocatalytic behavior, in line with various experimental findings. DFT studies have offered valuable insights into the electronic structure, density of state, optical properties, bandgap engineering, and other features of BaTiO₃, while MD simulations have enabled dynamic understanding of water-splitting mechanisms at finite temperatures. Experimental studies demonstrate photocatalytic water decomposition and certain modifications, often accompanied by schematic diagrams illustrating the principles. This review discusses the impact of doping, surface modifications, and defect engineering on enhancing charge separation and reaction kinetics. Key findings from recent computational works are summarized, offering a deeper understanding of BaTiO₃’s photocatalytic activity. This study underscores the significance of advanced multiscale simulation techniques for optimizing BaTiO₃ for solar water splitting and provides perspectives on future research in developing high-performance photocatalytic materials. Full article

The (1−x)Ba_0.96Ca_0.04TiO₃−xBi(Li_1/3Zr_2/3)O₃ (x = 0.03–0.15) ceramics were fabricated via the traditional solid reaction method. Characterization results revealed that each component exhibited a pure perovskite structure, and the average grain size significantly diminishes with increasing x. The (1−x)Ba_0.96Ca_0.04TiO₃−xBi(Li_1/3Zr_2/3)O₃ ceramics exhibited prominent relaxor ferroelectric behavior, whose characteristic narrow hysteresis loops effectively enhanced the energy storage performance of the material. Most importantly, the composition with x = 0.10 demonstrated exceptional energy storage properties at 150 kV/cm, achieving a high recoverable energy storage density (W_rec = 1.91 J/cm³) and excellent energy efficiency (η = 90.87%). Under the equivalent electric field, this composition also displayed a superior pulsed discharge performance, including a high current density (871 A/cm²), a high power density (67.3 MW/cm³), an ultrafast discharge time (t_0.9 = 109 ns), and a discharged energy density of 1.47 J/cm³. These results demonstrate that the (1−x)Ba_0.96Ca_0.04TiO₃−xBi(Li_1/3Zr_2/3)O₃ ceramic system establishes a promising design paradigm for the creation and refinement of next-generation dielectrics for pulse power applications. Full article

The design and adjustable properties of nanoporous materials are important for current and future technological applications, research, and development. In addition, nanoporous ferroelectric materials have the potential to achieve competitive ferroelectric, dielectric, and piezoelectric characteristics. In this work, using the phase-field model, we found that the shape of pores in barium titanite ceramics governs the formation of the ferroelectric domain structure and the switching hysteresis loop. A remanent polarization-coercive field (P_r-E_c) diagram is introduced to denote the shape of the hysteresis loops. We performed a fundamental study in understanding how the domain structures affect the properties of domain-engineered porous ferroelectrics. Simulation results show that the hysteresis loop of porous ferroelectrics can be designed by controlling the shape/orientation of the ellipse-shaped pores. Numerical simulations also verify that the dielectric/piezoelectric properties can be improved with artificially designed porous structures. These phase-field results may be useful in the development of highly performing lead-free ferroelectric/piezoelectric materials. Full article

This work presents an innovative hydrothermal approach for fabricating flexible piezoelectric PZT thin films on 20 μm titanium foil substrates using TiO₂ and SrTiO₃ (STO) interlayers. Three heterostructures (Ti/PZT, Ti/TiO₂/PZT, and Ti/TiO₂/STO/PZT) were synthesized to enable low-temperature growth and improve ferroelectric performance for advanced flexible MEMS. Characterizations including XRD, PFM, and P–E loop analysis evaluated crystallinity, piezoelectric coefficient d₃₃, and polarization behavior. The results demonstrate that the multilayered Ti/TiO₂/STO/PZT structure significantly enhances performance. XRD confirmed the STO buffer layer effectively reduces lattice mismatch with PZT to ~0.76%, promoting stable morphotropic phase boundary (MPB) composition formation. This optimized film exhibited superior piezoelectric and ferroelectric properties, with a high d₃₃ of 113.42 pm/V, representing an ~8.65% increase over unbuffered Ti/PZT samples, and displayed more uniform domain behavior in PFM imaging. Impedance spectroscopy showed the lowest minimum impedance of 8.96 Ω at 10.19 MHz, indicating strong electromechanical coupling. Furthermore, I–V measurements demonstrated significantly suppressed leakage currents in the STO-buffered samples, with current levels ranging from 10⁻¹² A to 10⁻⁹ A over ±3 V. This structure also showed excellent fatigue endurance through one million electrical cycles, confirming its mechanical and electrical stability. These findings highlight the potential of this hydrothermally engineered flexible heterostructure for high-performance actuators and sensors in advanced MEMS applications. Full article

In this study, Hf_0.5Zr_0.5O₂ (HZO) thin-films were deposited using a Co-plasma atomic layer deposition (CPALD) process that combined both remote plasma and direct plasma, for the development of ferroelectric memory devices. Ferroelectric capacitors with a symmetric hybrid TiN/W/HZO/W/TiN electrode structure, incorporating W electrodes as insertion layers, were fabricated. Rapid thermal annealing (RTA) was subsequently employed to control the crystalline phase of the films. The electrical and structural properties of the capacitors were analyzed based on the RTA temperature, and the presence, thickness, and position of the W insertion electrode layer. Consequently, the capacitor with 5 nm-thick W electrode layers inserted on both the top and bottom sides and annealed at 700 °C exhibited the highest remnant polarization (2P_r = 61.0 μC/cm²). Moreover, the symmetric hybrid electrode capacitors annealed at 500–600 °C also exhibited high 2P_r values of approximately 50.4 μC/cm², with a leakage current density of approximately 4 × 10⁻⁵ A/cm² under an electric field of 2.5 MV/cm. The findings of this study are expected to contribute to the development of electrode structures for improved performance of HZO-based ferroelectric memory devices. Full article

This study evaluates the effect of zirconium (Zr) incorporation on the structural, microstructural, and functional properties of lead-free ceramics based on the 0.95(Bi_0.5Na_0.5)TiO₃–0.05BaTiO₃ (BNT–5BT) system. Two distinct doping strategies were investigated: (i) the substitutional incorporation of Zr⁴⁺ at the Ti⁴⁺ site (BNT–5BT–xZr_sub), and (ii) the addition of ZrO₂ in excess (BNT–5BT–xZr_exc). The samples were synthesized via conventional solid-state reaction and characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM/EDS), and electrical measurements, including dielectric, ferroelectric, and piezoelectric responses. Both doping routes were found to influence phase stability and electromechanical performance. Substitutional doping notably reduced the coercive field while preserving high remanent polarization, resulting in an enhanced piezoelectric coefficient (d₃₃). These results highlight the potential of Zr-modified BNT–5BT ceramics for lead-free energy harvesting applications. Full article

Lead ferrite (Pb₂Fe₂O₅) is a promising multiferroic material that exhibits both ferroelectric and magnetic properties at room temperature. This study investigates how substituting niobium and adjusting the synthesis temperature affect the structural, morphological, and ferroelectric properties of lead ferrite thin films deposited via reactive magnetron sputtering. Niobium-substituted PFO films (Pb₂Fe_2(1−x)Nb_2xO₅), where x corresponds to Nb₂O₅ contents of 3 wt.%, 5 wt.% and 10 wt.%, were prepared for this study, and denoted as PFONb3, PFONb5 and PFONb10, respectively. X-ray diffraction analysis confirmed the formation of Nb-substituted PFO phases, while polarization–electric field measurements demonstrated an increase in remnant polarization (P_r), with higher Nb content reaching a maximum P_r of 65 µC/cm² at 10 wt.% Nb and a substrate temperature of 500 °C. Scanning electron microscopy and energy-dispersive spectroscopy revealed a uniform distribution of elements and a well-defined surface structure. These results highlight the need to fine tune synthesis parameters, such as temperature and substitution concentrations, to achieve optimal ferroelectric characteristics. Full article

We have conducted a first-time investigation into the multiferroic properties and band gap behavior of ${\mathrm{CuFeO}}_2$ doped with Al, Ga, and In ions at the Fe site, employing a microscopic model and Green’s function formalism. The tunability of the band gap across a broad energy spectrum highlights the potential of perovskite materials for advanced applications, including photovoltaics, photodetectors, lasers, light-emitting diodes, and high-energy particle sensors. The disparity in ionic radii between the dopant and host ions introduces local lattice distortions, leading to modifications in the exchange interaction parameters. As a result, the influence of ion doping on various properties of ${\mathrm{CuFeO}}_2$ has been elucidated at microscopic level. Our findings indicate that Al doping enhances magnetization and reduces the band gap energy. In contrast, doping with Ga or In results in a decrease in magnetization and an increase in band gap energy. Additionally, it is demonstrated that ferroelectric polarization can be induced either via external magnetic fields or by Al substitution at the Fe site. The theoretical results show good qualitative agreement with experimental data, confirming the validity of the proposed model and method. Full article

Lead-free (Bi_1/2Na_1/2)(Ti_1−x(Mg_1/3Nb_2/3)_x)O₃ ceramics were synthesized using the solid-phase method, and the effects of varying (Mg_1/3Nb_2/3)⁴⁺ content, substituting for Ti⁴⁺ ions at the B-site of the BNT perovskite lattice, on piezoelectric performance were systematically investigated. The influence of sintering temperature on both piezoelectric and ferroelectric properties was also explored, revealing that sintering temperature significantly affects both the microstructure and the electrical properties of the ceramics. The results indicate that the incorporation of (Mg_1/3Nb_2/3)⁴⁺ significantly enhances the piezoelectric and ferroelectric properties of BNT ceramics. Specifically, a maximum piezoelectric constant of 91 pC/N was achieved at a sintering temperature of 1160 °C and a doping concentration of x = 0.01. By comparing the ferroelectric properties across different doping levels and sintering temperatures, this study provides valuable insights for further design and process optimization of BNT-based piezoelectric materials. Full article

Neuromorphic computing inspired by biological synapses requires memory devices capable of mimicking short-term memory (STM) and associative learning. In this study, we investigate a 15 nm-thick Hafnium zirconium oxide (HZO)-based ferroelectric memristor device, which exhibits robust STM characteristics and successfully replicates Pavlov’s dog experiment. The optimized 15 nm HZO layer demonstrates enhanced ferroelectric properties, including a stable orthorhombic phase and a reliable short-term synaptic response. Furthermore, through a series of conditional learning experiments, the device effectively reproduces associative learning by forming and extinguishing conditioned responses, closely resembling biological neural plasticity. The number of training repetitions significantly affects the retention of learned responses, indicating a transition from STM-like behavior to longer-lasting memory effects. These findings highlight the potential of the optimized ferroelectric device in neuromorphic applications, particularly for implementing real-time learning and memory in artificial intelligence systems. Full article

This paper considers the uniaxial orientation effect on the structure and piezoelectric properties of vinylidene fluoride-tetrafluoroethylene copolymer ferroelectric films. The films were exposed to uniaxial orientation stretching in a temperature range from 20 °C to 60 °C; then, they were contact polarized under normal conditions. The temperature dependence of the electric strength was determined. The longitudinal piezoelectric coefficient d₃₃ values were measured by the quasi-static Berlincourt method. The piezoresponse force microscopy (PFM) method was used to investigate the film domain structure before and after polarization, and the local piezoelectric coefficient values were also calculated. Phase composition was studied using differential scanning calorimetry and infrared spectroscopy with the Fourier transform. It was found that uniaxial orientation stretching contributed to an increase in the piezoelectric coefficient d₃₃ from 5 pC/N to 16–20 pC/N. The results obtained indicate the importance of the amorphous phase contribution to the formation of the piezoelectric properties in polymeric materials. Full article

Dielectric capacitors have become a key component for energy storage systems, owing to their exceptional power density and swift charge–discharge performance. In a series of lead-free ferroelectric ceramic materials, BaSn_xTi_1-xO₃ (BTS) received widespread attention due to its unique properties. However, BTS ceramics with high Sn content have high efficiency (η) but low recovery energy storage density (W_rec). We incorporated the Sm element into BTS ceramics and aimed to optimize both efficiency and recoverable energy density at moderate Sn content. With the synergistic effect between Sm and Sn, the optimal composition was found at 5% Sn content with 1% low-level Sm dopants, where the energy storage density reached 0.2310 J/cm³ at 40 kV/cm. Furthermore, the thermal stability of the ceramic was investigated using temperature-dependent dielectric spectroscopy, in situ XRD, and temperature-dependent hysteresis loops. With Sm doping, the fluctuation of W_rec decreased from 18.48% to 12.01%. In general, this work not only enhances the understanding of samarium dopants but also proposes strategies for developing lead-free ferroelectric ceramics with superior energy storage properties. Full article

Materials with perovskite phases are widely used in solar cells and ferroelectric, piezoelectric, dielectric and superconducting devices due to their various notable functions. However, structural instability limits some compositions in forming robust perovskite phases for device applications. The analytical approach using the tolerance factor (t) can only guarantee prediction accuracy within a limited range, ascribed to its nature of overlooking the atomic interaction. Hence, here we establish a prediction model using formation energy as the target parameter for its reflection of the reaction of atoms and apply machine learning as the analysis method since it has been successfully employed in plenty of material property prediction studies. Machine learning employs statistical methodologies to identify correlative patterns within large-scale datasets, enabling accurate predictions with robust generalization. In this work, we built a model to predict the formation energy of ABX₃ perovskite using machine learning and achieved a model with an R-squared value of 0.928 and a root mean square error of 0.301 eV/atom, validated by first-principles computations. In total, 75% of the values were correctly predicted within an error lower than 0.06. This work could contribute to accelerating the study of solving perovskites’ instability. Full article

This paper investigates the impact of sintering temperature on oxygen vacancy concentration and its subsequent effect on the microstructure and electrical properties of $B{i}_{4}T{i}_3{O}_{12}$ (BIT) ceramics. To further clarify these effects, VASP software was employed to simulate BIT ceramics with varying oxygen vacancy concentrations.The experimental results demonstrate that sintering temperature significantly influences the oxygen vacancy concentration. At the optimal sintering temperature of 1080 °C, the BIT ceramics exhibit a balanced microstructure with a grain size of 4.16 μm, the lowest measured oxygen vacancy concentration of 18.44%, and a piezoelectric coefficient ($d_{33}$) of 9.8 pC/N. Additionally, the dielectric loss ($tan\delta$) remains below 0.2 at 500 °C, indicating excellent thermal stability. VASP-based simulations reveal that increasing the oxygen vacancy concentration from 18.56% to 44.55% results in a significant collapse of the band gap (from 2.8 eV → 1.0 eV) and a transition in conductivity type from p-type to n-type. This shift induces a leakage current-dominated threshold effect, leading to a decrease in piezoelectric properties ($d_{33}$ reduced from 9.8 to 6.9 pC/N). Atomic-scale density of states (DOS) analyses indicate that the delocalization of $T{i}^{3+}$ and the weakening of Bi–O hybridization collectively induce lattice distortion and ferroelectric inconsistency. These changes are correlated with an increase in dielectric loss and a slight reduction in Curie temperature (from 620 °C → 618 °C). In conclusion, this study comprehensively elucidates the influence of oxygen vacancy concentration on the microstructure and electrical properties of BIT ceramics. The findings provide a theoretical foundation and practical insights for designing high-performance piezoelectric ceramics. Full article