Search Results (252)

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

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

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

Electroactive polymers (EAPs) represent a versatile class of smart materials capable of converting electrical stimuli into mechanical motion and vice versa, positioning them as key components in the next generation of actuators and sensors. This review summarizes recent developments in both electronic and ionic EAPs, highlighting their activation mechanisms, material architectures, and multifunctional capabilities. Representative systems include dielectric elastomers, ferroelectric and conducting polymers, liquid crystal elastomers, and ionic gels. Advances in fabrication methods, such as additive manufacturing, nanocomposite engineering, and patternable electrode deposition, are discussed with emphasis on miniaturization, stretchability, and integration into soft systems. Applications span biomedical devices, wearable electronics, soft robotics, and environmental monitoring, with growing interest in platforms that combine actuation and sensing within a single structure. Finally, the review addresses critical challenges such as long-term material stability and scalability, and outlines future directions toward self-powered, AI-integrated, and sustainable EAP technologies. Full article

BiFeO₃ is a fascinating material with a rhombohedral crystal structure (R3c) at room temperature. This unique structure makes it suitable for use in solar cells, as the interaction of light with the polarized octahedral enhances electron movement. Evaluating its properties on different substrates helps to identify the specific characteristics of thin films. The thin films presented in this work were deposited using reactive RF cathodic sputtering with a homemade 1-inch diameter ceramic target. Their morphology, phase composition, optical, piezoelectric, and ferroelectric properties were evaluated. Fluorine Tin Oxide (FTO) and Indium Tin Oxide (ITO) substrates were used for the presented thin films. The thin films deposited on FTO displayed the “butterfly” behavior typically associated with ferroelectric materials. A d₃₃ value of 2.71 nm/V was determined using SSPFM-DART mode. In contrast, the thin films deposited on ITO at 550 °C reached a maximum saturation polarization of 40.89 μC/cm² and a remnant polarization of 44.87 μC/cm², which are the highest values recorded, but did not present the typical “butterfly” behavior. As the grain size increased, the influence of charge defects became more pronounced, leading to an increase in the leakage current. Furthermore, the presence of secondary phases also contributed to this behavior. Full article

The electrochemical CO₂ reduction reaction (eCO₂RR), driven by renewable energy, represents a promising strategy for mitigating atmospheric CO₂ levels while generating valuable fuels and chemicals. Its practical implementation hinges on the development of highly efficient electrocatalysts. In this study, a novel dual-metal atomic catalyst (DAC), composed of niobium and palladium single atoms anchored on a ferroelectric α-In₂Se₃ monolayer (Nb-Pd@In₂Se₃), is proposed based on density functional theory (DFT) calculations. The investigation encompassed analyses of structural and electronic characteristics, CO₂ adsorption configurations, transition-state energetics, and Gibbs free energy changes during the eCO₂RR process, elucidating a synergistic catalytic mechanism. The Nb-Pd@In₂Se₃ DAC system demonstrates enhanced CO₂ activation compared to single-atom counterparts, which is attributed to the complementary roles of Nb and Pd sites. Specifically, Nb atoms primarily drive carbon reduction, while neighboring Pd atoms facilitate oxygen species removal through proton-coupled electron transfer. This dual-site interaction lowers the overall reaction barrier, promoting efficient CO₂ conversion. Notably, the polarization switching of the In₂Se₃ substrate dynamically modulates energy barriers and reaction pathways, thereby influencing product selectivity. Our work provides theoretical guidance for designing ferroelectric-supported DACs for the eCO₂RR. Full article

In this work, a multicomponent PZT-type material doped with manganese Mn, antimony Sb, samarium Sm, and tungsten W was fabricated using classical powder technology. Sintering of the ceramic samples was performed by the free sintering method (pressureless sintering). The influence of samarium on the properties of PZT was analyzed using a variable amount of samarium Sm³⁺ (from 0.8 to 1.2 wt.%) and tungsten W⁶⁺ (from 1.4 to 1.2 wt.%) admixture compared to the Pb(Zr_0.49Ti_0.51)_0.963Mn_0.021Sb_0.016O₃ + W⁶⁺1.8 wt.% reference composition. XRD studies have shown that PZT-type ceramic samples have a tetragonal structure with a point group of P4mm. Field emission scanning electron micrographs (FE-SEMs) showed fine and properly crystallized grains with an average grain size of 5.65–7.70 μm and clearly visible grain boundaries. The polarization–electric field (P-E) hysteresis measurement confirmed the ferroelectric nature of the ceramic materials with high P_m maximum polarization values (from 12.38 to 16.46 μC/cm²). Dielectric studies of PZT-type materials have revealed high permittivity values (from 1025 to 1365 at room temperature (RT) and from 18,468 to 25,390 at phase transition temperature T_m) with simultaneously low tanδ dielectric loss factor values (from 0.004 to 0.011 at RT) and low DC electrical conductivity, which are important parameters for microelectronic applications. The most homogeneous structure and the most favorable set of utility parameters are represented by the composition with an equal content of Sm and W admixtures, i.e., for 1.2 wt.%. Full article

With the increasing demand for ceramic-based capacitors in energy storage and electronics, ferroelectrics have gained attention due to their high dielectric coefficient. However, near the phase-transition temperature, a significant variation in dielectric coefficient leads to reduced temperature stability and degradation of electrical properties, limiting their applications. To address this, composite films with multiple phase-transition temperatures can provide a stable dielectric response over a broad temperature range. Conventional ceramic processing cannot achieve this due to interdiffusion during high-temperature sintering. To overcome this, we utilized the aerosol deposition (AD) process, which enables the fabrication of high-density ceramic films at room temperature while preserving the distinct Curie temperatures (T_c) of different compositions. We prepared composite films with three PZT compositions: Pb(Zr_0.2Ti_0.8)O₃, Pb(Zr_0.52Ti_0.48)O₃, and Pb(Zr_0.8Ti_0.2)O₃. Compared to single-phase Pb(Zr_0.52Ti_0.48)O₃, the composite film exhibited a higher dielectric coefficient with reduced variation across a broad temperature range due to overlapping phase transitions. The AD-fabricated composite PZT films offer enhanced thermal stability, making them suitable for temperature-sensitive applications such as compact power electronics and portable devices. Full article

In recent decades, substantial progress has been made in embedding molecules, nanocrystals, and nanograins into nanofibers, resulting in a new class of hybrid functional materials with exceptional physical properties. Among these materials, functional nanofibers exhibiting ferroelectric, piezoelectric, pyroelectric, multiferroic, and nonlinear optical characteristics have attracted considerable attention and undergone substantial improvements. This review critically examines these developments, focusing on strategies for incorporating diverse compounds into nanofibers and their impact on enhancing their physical properties, particularly ferroelectric behavior and nonlinear optical conversion. These developments have transformative potential across electronics, photonics, biomaterials, and energy harvesting. By synthesizing recent advancements in the design and application of nanofiber-embedded materials, this review seeks to highlight their potential impact on scientific research, technological innovation, and the development of next-generation devices. Full article

Flexible polymer-based piezoelectric nanogenerators (PENGs) have gained significant interest due to their ability to deliver clean and sustainable energy for self-powered electronics and wearable devices. Recently, the incorporation of fillers into the ferroelectric polymer matrix has been used to improve the relatively low piezoelectric properties of polymer-based PENGs. In this study, we investigated the effect of various nanofillers such as titania (TiO₂), zinc oxide (ZnO), reduced graphene oxide (rGO), and lead zirconate titanate (PZT) on the PENG performance of the nanocomposite thin films containing the nanofillers in poly(vinylidene fluoride-co-trifluoro ethylene) (P(VDF-TrFE)) matrix. The nanocomposite films were prepared by depositing molecularly thin films of P(VDF-TrFE) and nanofiller nanoparticles (NPs) spread at the air/water interface onto the indium tin oxide-coated polyethylene terephthalate (ITO-PET) substrate, and they were characterized by measuring their microstructures, crystallinity, β-phase contents, and piezoelectric coefficients (d₃₃) using SEM, FT-IR, XRD, and quasi-static meter, respectively. Multiple PENGs incorporating various nanofillers within the polymer matrix were developed by assembling thin film-coated substrates into a sandwich-like structure. Their piezoelectric properties, such as open-circuit output voltage (V_OC) and short-circuit current (I_SC), were analyzed. As a result, the PENG containing 4 wt% PZT, which was named P-PZT-4, showed the best performance of V_OC of 68.5 V with the d₃₃ value of 78.2 pC/N and β-phase content of 97%. The order of the maximum V_OC values for the PENGs of nanocomposite thin films containing various nanofillers was PZT (68.5 V) > rGO (64.0 V) > ZnO (50.9 V) > TiO₂ (48.1 V). When the best optimum PENG was integrated into a simple circuit comprising rectifiers and a capacitor, it demonstrated an excellent two-dimensional power density of 20.6 μW/cm² and an energy storage capacity of 531.4 μJ within 3 min. This piezoelectric performance of PENG with the optimized nanofiller type and content was found to be superior when it was compared with those in the literature. This PENG comprising nanocomposite thin film with optimized nanofiller type and content shows a potential application for a power source for low-powered electronics such as wearable devices. Full article

Phase transformations induced by short optical pulses are mainstream in studies on the dynamics of cooperative electronic states. We present a semiphenomenological modeling of spatiotemporal effects expected when optical excitons are intricate with the order parameter such as in, e.g., organic compounds with neutral-ionic ferroelectric phase transitions. A conceptual complication appears here, where both the excitation and the ground state ordering are built from the intermolecular electronic transfer. To describe both thermodynamic and dynamic effects on the same root, we adopt, for the phase transition, a view of the excitonic insulator—a hypothetical phase of a semiconductor that appears if the exciton energy becomes negative. After the initial pumping pulse, a quasi-condensate of excitons can appear as a macroscopic quantum state that then evolves, while interacting with other degrees of freedom which are prone to an instability. The self-trapping of excitons enhances their density, which can locally surpass a critical value to trigger the phase transformation. The system is stratified in domains that evolve through dynamical phase transitions and may persist even after the initiating excitons have recombined. Full article

In this study, we employed the first-principles method based on density functional theory to calculate the elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and density of states for both cubic and tetragonal phases of Pb(Zr_xTi_1−x)O₃. The structural model of Pb(Zr_xTi_1−x)O₃ was established using the virtual crystal approximation (VCA). Our results demonstrate that the VCA-calculated properties are in excellent agreement with other theoretical predictions and experimental data. As the Zr content increases, the lattice constants of both cubic and tetragonal Pb(Zr_xTi_1−x)O₃ increase, while the c/a ratio initially decreases and subsequently increases. Both cubic and tetragonal Pb(Zr_xTi_1−x)O₃ satisfy the Born stability criteria, indicating mechanical stability. For the cubic phase, the elastic constants, bulk modulus, and shear modulus decrease with increasing Zr content. In contrast, for the tetragonal phase, the elastic and shear moduli exhibit a non-monotonic trend, peaking at a Zr content of 0.5, where Pb(Zr_0.5Ti_0.5)O₃ demonstrates superior mechanical properties. A comparative analysis reveals that as Zr content increases, the cubic phase exhibits enhanced structural resilience, greater electronic structure stability, and increased anisotropy. These characteristics make cubic Pb(Zr_xTi_1−x)O₃ more suitable for advanced manufacturing techniques such as additive manufacturing, offering enhanced design flexibility for ferroelectric materials. Full article

Free-standing ferroelectric films have emerged as a transformative technology in the field of flexible electronics, offering unique properties that enable a wide range of applications, including sensors, actuators, and energy harvesting devices. This review paper explores recent advancements in the fabrication, characterization, and application of free-standing ferroelectric films, highlighting innovative techniques such as multilayer structures and van der Waals epitaxy that enhance their performance while maintaining mechanical flexibility. We discuss the critical role of these films in next-generation devices, emphasizing their potential for integration into multifunctional systems that combine energy harvesting and sensing capabilities. Additionally, we address challenges related to leakage currents, polarization stability, and scalability that must be overcome to facilitate commercialization. By synthesizing current research findings and identifying future directions, this paper aims to provide a comprehensive overview of the state-of-the-art in free-standing ferroelectric films and their impact on the development of sustainable and efficient flexible electronic technologies. Full article

Dielectric capacitors offer immense application potential in advanced electrical and electronic systems with their unique ultrahigh power density. Polymer-based dielectric composites with high energy density are urgently needed to meet the ever-growing demand for the integration and miniaturization of electronic devices. However, the universal contradictory relationship between permittivity and breakdown strength in traditional ceramic/polymer nanocomposite still poses a huge challenge for a breakthrough in energy density. In this work, all-organic carbon quantum dot CDs were synthesized and introduced into a poly(vinylidene fluoride) PVDF polymer matrix to achieve significantly boosted energy storage performance. The ultrasmall and surface functionalized CDs facilitate the polar β-phase transition and crystallinity of PVDF polymer and modulate the energy level and traps of the nanocomposite. Surprisingly, a synergistic dielectric enhancement and loss reduction were achieved in CD/PVDF nanocomposite. For one thing, the improvement in ε_r and high-field D_m originates from the CD-induced polar transition and interface polarization. For another thing, the suppressed dielectric loss and high-field D_r are attributed to the conductive loss depression via the introduction of deep trap levels to capture charges. More importantly, E_b was largely strengthened from 521.9 kV mm⁻¹ to 627.2 kV mm⁻¹ by utilizing the coulomb-blockade effect of CDs to construct energy barriers and impede carrier migration. As a result, compared to the 9.9 J cm⁻³ for pristine PVDF, the highest discharge energy density of 18.3 J cm⁻³ was obtained in a 0.5 wt% CD/PVDF nanocomposite, which is competitive with most analogous PVDF-based nanocomposites. This study demonstrates a new paradigm of organic quantum dot-enhanced ferroelectric polymer-based dielectric energy storage performance and will promote its application for electrostatic film capacitors. Full article