Chemical doping represents a crucial and effective approach for controlling electricity and also many other properties, but the underlying mechanisms connecting dopant-induced structural evolutions to emergent functionalities remain incompletely understood. To address this knowledge gap, the atomiclevel mechanism of the enhanced electric polarization in a typical perovskite ferroelectric oxide BiFeO₃ (BFO) is unveiled. B-site Mn-dopping, with bringing about atomic-level lattice and charge evolutions, clearly accelerates the local lattice distortion i.e. enhanced Fe/Mn displacement and (Fe/Mn)O₆ octahedral rotation. This facilitates large-scale polarization orientation alignment to create the enhanced collective polarity while manifesting an overall ferroelectric polarization of up to ~160 μC/cm². Local lattice distortion also promotes the Jahn-Teller effect because of the increasing proportion in Mn³⁺ (3d⁴ configuration) that could instigate symmetry-breaking stretching and bending distortions of (Fe/Mn)O₆ octahedra with showing improved magnetic moments. Our findings uncover the ferroelectricity-enhanced origination and offer a new paradigm for principally designing ferroelectric functions.

Polymer/Si hybrid solar cells have attracted much research interest in virtue of their simple device structure and combination of flexibility and stability. Metal grid by thermal evaporation is usually used as the top electrode, which gives rise to a tradeoff between the efficient coverage and the decreased light absorption, in addition to the costly metal deposition in high vacuum. Carbon nanotube (CNT) networks possess both good conductivity and high light transmittance, thus is a promising candidate for the top electrode. Although it is significant to prepare and apply large-area and high-quality CNT films with high transparency and low sheet resistances into kinds of solar cells, CNTs have not been studied as transparent electrodes in polymer/Si hybrid solar cells to the best of our knowledge. In this work, largearea and continuous CNT networks with 86% transmittance at 550 nm are synthesized and used as transparent window electrodes in the hybrid heterojunction solar cells composed of a conjugate polymer poly(3,4-ethylenedioxy-thiophene):poly(styrenesulfonate) (PEDOT:PSS) and micro-textured ntype crystalline silicon wafers. Directly laminating the pristine CNT film onto the PEDOT:PSS/Si surface can lead to a power conversion efficiency (PCE) of 3.9%. After purification of CNT networks, the performance is improved up to 7.0%, due to the efficient carrier transportation and light harvesting of CNT electrodes. The results indicate that the flexible and transparent CNT networks have great potential for realizing metal grid-free hybrid polymer/Si solar cells.

The exploitation of high-entropy rare-earth monosilicates (HEREMSs) with enhanced calcium-magnesium-aluminum-silicate (CMAS) corrosion resistance is vital for their potential applications as environmental barrier coatings (EBCs). Here, we present an inverse design strategy to explore HEREMSs with superior CMAS corrosion resistance. By high-throughput synthesis and dissolution experiments of equimolar 1-12-cation apatite powders at 1400 ℃, four optimized rare-earth elements, Lu, Yb, Er, and Nd, are determined to compositionally screen preferable high-entropy apatite with the lowest dissolution rate in CMAS melt, ultimately facilitating the inversely design of novel (Nd_2/15Er_3/5Yb_2/15Lu_2/15)₂SiO₅ (HEREMS-1). Further CMAS corrosion experiments have verified its superior CMAS corrosion resistance at temperatures up to 1500 ℃, exceeding the performance of previously reported EBC materials. Our work paves an alternative way for developing HEREMSs with exceptional CMAS corrosion resistance, making them highly suitable for future EBC applications.

BiFeO₃-BaTiO₃ lead-free piezoelectric ceramics exhibit superior piezoelectric properties while preserving a high Curie temperature. However, given the inherent Gibbs free energy law of BiFeO₃, the system is difficult to avoid heterogeneous phases such as Bi₂₅FeO₃₉ and/or Bi₂Fe₄O₉, which are accompanied by the volatilization of Bi³⁺ and the change of Fe³⁺, resulting in low insulating properties and high dielectric loss. These factors hinder the enhancement of polarizability and the overall performance at elevated temperatures and electric field conditions. The present study focuses on a highly leaky 0.75BiFeO₃-0.25BaTiO₃ ceramic, in which the Fe content is deliberately designed to be both severely excessive and deficient, and is prepared using a one-step low-temperature sintering process. It is noteworthy that the structural stability and defect suppression, even in this challenging system, are achieved via the one-step low-temperature sintering. This samples exhibit a distinctive self-tuning property and an excellent stability over a wide compositional range. First-principles density functional theory calculations and XPS analysis have for the first time confirmed that suppressing oxygen vacancies and Fe³⁺ valence states can reduce the concentration and mobility of hole carriers, thereby effectively reducing leakage current, with the mechanism shifting from ohmic conduction to space-charge-limited conduction. Even under the extreme compositional conditions of x = ± 5 and a low sintering temperature, the piezoelectric coefficients d₃₃ reach 132 pC/N and 110 pC/N, respectively. These are significantly higher than those of the most stoichiometric 0.75BiFeO₃-0.25BaTiO₃ counterparts, setting a new performance record.

Complex lead-based perovskites with the general formula Pb(B_x'B_1-x")O₃, represent an important class of antiferroelectrics beyond the prototypical PbZrO₃ and NaNbO₃. Depending on the combination of Bsite species and the degree of cationic ordering, these materials exhibit a wide range of ferroic behaviors, spanning from antiferroelectric to (relaxor) ferroelectric responses. In this study, we investigate (Pb_1-xBa_x)(Yb_1/2Nb_1/2)O₃ polycrystals synthesized via a two-step processing route. Despite displaying antiferroelectric, ferroelectric, or nearly linear dielectric behavior at room temperature, all compositions exhibit double polarization hysteresis loops in proximity to a lower-temperature dielectric anomaly. This dielectric anomaly originates from the competition between antipolar and nanoscale polar regions, and shifts towards lower temperature with increasing Ba content, reflecting the suppression of long-range antiferroelectric ordering. Notably, a composition-invariant temperature scale, T*, is identified and associated with the onset of static correlations among nanoscale polar entities, consistent with behavior reported in other complex Pb-based relaxor ferroelectrics. Superlattice reflections arising from antiparallel Pb²⁺ displacements persist above T*, suggesting an intricate cation-ordering landscape requiring further investigation. These findings underscore the coexistence and competition of polar and antipolar instabilities in complex lead-based perovskites, and their pronounced sensitivity to chemical substitution, thermal fluctuations, and external electric fields.

Strain engineering has emerged as a powerful strategy for tailoring the ferroelectric properties and interfacial charge transport behaviors in complex oxide heterostructures. However, the underlying coupling mechanisms between strain-induced polarization reversal and defect-mediated barrier modulation remain in-depth understanding. In this study, controllable strain gradients are introduced through the use of intermediate layers to simultaneously manipulate the polarization orientation of BaTiO₃ thin films and modulate interfacial barrier properties. We systematically investigate the interplay among strain states, polarization behavior, and oxygen vacancy dynamics. Opposing strain states induce distinct polarization orientations in BaTiO₃, as confirmed by phase reversal and local hysteresis loops. Vacuum annealing is employed to tune the overall oxygen vacancy concentration, while flexoelectric field induced by strain gradient governs the migration and spatial distribution of vacancies. Compressive and tensile strains respectively drive oxygen vacancy accumulation near the surface or at the bottom interface, thereby modulating the Schottky barrier height and associated rectifying behavior. These results reveal a synergistic mechanism whereby flexoelectric polarization and strain-driven redistribution of oxygen vacancy cooperatively regulate charge transport in ferroelectric heterostructures.

Data-driven approaches are attracting wide attention in the field of materials science due to their capacity to unravel complex structure-activity relationships deriving from nonlinear interplay of materials properties across multiple scales. However, unlocking their potential in materials discovery and design requires addressing two main challenges: multi-disciplinary knowledge barriers across the entire materials data lifecycle (acquisition, processing, and analysis), and the absence of an infrastructure that can accommodate the continuous proliferation of data volume, algorithms, and models. Here, we propose a multirole collaborative and co-constructive materials design ecosystem that restructures both the productive forces and the relations of production in materials design. By establishing a structured division of labor and a customized materials design infrastructure with a workflow system that decouples control and data flows, our framework reduces inter-module dependencies and enables the flexible, scalable integration of heterogeneous resources. A case study on electrochemical storage materials design demonstrates that this approach can improve streamlined collaborative efficiency by at least 50%, highlighting its potential to accelerate materials design. This work establishes a new paradigm for building intelligent materials design platforms, characterized by dynamic composability instead of static integration, thereby fostering an open and sustainable ecosystem for future materials discovery.