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Understanding the effect of rare-earth doping in ABO3 ferroelectrics on capacitive energy storage

Journal of the European Ceramic Society 2025年第14期45卷

作者： Duan, Yu-Lin Wang, Jian Shen, Zhong-Hui Zhou, Meng-Jun Jiang, Jian-Yong Liu, Han-Xing Nan, Ce-Wen State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices Wuhan University of Technology Wuhan430070 China School of Materials and Microelectronics Wuhan University of Technology Wuhan430070 China Wuzhen Laboratory Tongxiang314500 China School of Materials Science and Engineering State Key Lab of New Ceramics and Fine Processing Tsinghua University Beijing100084 China

Rare-earth doping, even in trace amounts, can significantly regulate the energy storage performance of ferroelectric materials by synergistically adjusting microscopic behaviors such as crystal structure and energy bands. However, understanding the mechanisms by which different rare-earth elements influence the energy storage performance such as polarization and breakdown remains a major challenge. To address this, we use density functional theory to systematically investigate the effect of rare-earth doping on the microscopic ferroelectric behavior in three ABO3 perovskite ferroelectrics by substituting A-site or B-site ions with 15 types of rare-earth ions. The results show that when introducing rare-earth ions, lattice structure and electronic state distribution can be rebuilt due to strong volume effect and hybridization, thereby altering the ion displacement polarization, reversal energy barrier, and energy gap. Notably, their effects highly depend on the occupancy of rare-earth ions on the A-site or B-site. For A-site doping, a decrease in the ionic radius of rare-earth ions generally leads to increases in the c/a ratio, polarization strength, reversal energy barrier, and energy gap, whereas B-site doping shows the opposite trends. This work reveals the underlying mechanisms of rare-earth doping on affecting the energy storage performance and provides important theoretical guidance for engineering rare-earth doping in perovskite ferroelectrics. © 2025 Elsevier Ltd

关键词： Crystal lattices

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Revealing ionically isolated Li loss in practical rechargeable Li metal pouch cells

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Science Bulletin 2025年第6期70卷 914-922页

作者： Xiangrui Duan Yuanjian Li Kai Huang Shuibin Tu Guocheng Li Wenyu Wang Hongyu Luo Zihe Chen Chunhao Li Kai Cheng Xin-Xin Wang Li Wang Yongming Sun Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhan 430074China State Key Laboratory of Material Processing and Die&Mold Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China State Key Laboratory of Material Processing and Die&Mold Technology Department of MechanicsSchool of Aerospace EngineeringHuazhong University of Science and TechnologyWuhan 430074China Institute of Nuclear&New Energy Technology Tsinghua UniversityBeijing 100084China

The degradation of rechargeable lithium(Li)metal batteries is primarily attributed to active Li loss,encompassing isolated Li,also known as“dead Li”,and solid electrolyte interphase(SEI-Li).Comprehending the formation of dead Li is pivotal for devising strategies to mitigate Li ***,we reveal the existence of an alternative form of dead Li,termed ionically isolated Li(I-iLi),which diverges from the traditionally recognized electronically isolated Li(E-iLi).This phenomenon is elucidated through a quantitative analysis of electrolyte-dependent capacity recovery at a specific state of health(SOH)in high-energy pouch cells,which originates from disconnections within the Li-ion percolation network induced by electrolyte ***,we propose the electrolyte infilling ratio(EFR),contingent upon the porosity of Li deposits and electrolyte retention,as a criterion to evaluate electrode *** uphold a high EFR environment,we introduce stress modulation to compact the anode structure and mitigate electrolyte degradation,significantly reducing the I-iLi content from 21%at 0.1 MPa to 1%at 1 *** these insights,a prototype anode-free LiNi_(0.95)Mn_(0.03)Co_(0.02)O_(2)||Cu pouch cell(1.4 Ah)achieves an extraordinary cell-level energy density of 551 Wh kg^(−1)and maintains 70%capacity after 100 cycles at 0.2 C.

关键词： Dead Li Ionically isolated Li Electrolyte infilling ratio Li metal batteries Lean electrolyte conditions

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Machine learning-accelerated discovery of polyimide derivatives for high-temperature electrostatic energy storage

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Energy Storage materials 2025年 78卷

作者： Wan, Chao-Fan Shen, Zhong-Hui Jiang, Jian-Yong Shen, Jie Shen, Yang Nan, Ce-Wen State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and Devices Wuhan University of Technology Wuhan430070 China School of Materials and Microelectronics Wuhan University of Technology Wuhan430070 China Wuzhen Laboratory Tongxiang314500 China Longzhong Laboratory Xiangyang441022 China School of Materials Science and Engineering State Key Lab of New Ceramics and Fine Processing Tsinghua University Beijing 100084 China

Molecular engineering of polyimide (PI) has been an effective method for achieving high-performance polymer dielectrics with both good energy storage capability and enhanced thermal stability. However, the rational design of PI derivatives on demand remains a great challenge due to the complex and nonlinear structure-property relationships. To address this challenge, we developed an integrated framework that combines theoretical calculations, advanced molecular descriptors, and machine learning models to study the effect of molecular structures on five key properties of energy gap (Eg), lowest unoccupied molecular orbital (LUMO), dielectric constant (Dk), fractional free volume (FFV) and glass transition temperature (Tg). By employing Artificial Neural Network (ANN), the framework captured nonlinear dependencies between molecular structures and five properties, achieving the prediction accuracy of R2 > 0.90, far surpassing traditional linear models. Using a multi-objective optimization strategy to screen over 200,000 polyimide derivatives, eight optimal molecules with superior properties (e.g., Eg > 4.0 eV, Tg > 300 °C, and Dk > 3.3) were discovered with great potential for applications in high-temperature electrostatic energy storage. This study provides a robust, data-driven approach for multi-property optimization, bridging theoretical insights with machine learning to accelerate the design of advanced polymer dielectrics. © 2025

关键词： Molecular orbitals

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Charge density waves in the 2.5-dimensional quantum heterostructure

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Physical Review B 2025年第4期111卷 L041101-L041101页

作者： F. Z. Yang T. T. Zhang F. Y. Meng H. C. Lei C. Nelson Y. Q. Cai E. Vescovo A. H. Said P. M. Lozano Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA Institute of Theoretical Physics Chinese Academy of Sciences Beijing 100190 China School of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices Renmin University of China Beijing 100872 China Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education) Renmin University of China Beijing 100872 China National Synchrotron Light Source II Brookhaven National Laboratory Upton New York 11973 USA Advanced Photon Source Argonne National Laboratory Lemont Illinois 60439 USA

Charge density wave (CDW) and their interplay with correlated and topological quantum states are at the forefront of condensed matter research. The 4Hb−TaS2 is a CDW ordered quantum heterostructure that is formed by alternative stacking of Mott insulating 1T-TaS2 and Ising superconducting 1H-TaS2. While the 13×13 and 3×3 CDWs have been respectively observed in the bulk 1T-TaS2 and 2H-TaS2, the CDWs and their pivotal role for unconventional superconductivity in the 4Hb−TaS2 remain unsolved. In this Letter, we reveal the two-dimensional (2D) 13×13 chiral CDW in the 1T layers and intraunit cell coupled 2D 2×2 CDW in the 1H and 1H' layers of 4Hb−TaS2. Our results establish 4Hb−TaS2 a 2.5D quantum heterostructure, where 2D quantum states emerge from 3D crystalline structure.

关键词： Charge density waves

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Significantly enhanced energy storage performance of BaTiO3-based amorphous thin films through the synergistic function of variable valence ions

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Ceramics International 2025年

作者： Yao, Yiming Tao, Cheng Huang, Rui Zhang, Jian Zhang, Tianyu Hao, Hua Yao, Zhonghua Liu, Hanxing Cao, Minghe State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China International School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China

Amorphous thin films have been widely studied due to the excellent breakdown strength in recent years. However, their practical application faces significant challenges primarily caused by low polarization and energy density. Herein, we propose a multi-variable valence ions doping strategy to enhance the energy storage performance of BaTiO3-based amorphous thin films. The Ba0.92Bi0.08Ti1-x(Ni0.5Mn0.5)xO3(BBTNM) amorphous thin films were fabricated by chemical solution deposition method. In addition, the synergistic effects of variable valence ions (Ni, Mn) on the microstructure, dielectric and energy storage properties of the films were systematically studied. Compared with the undoped Ba0.92Bi0.08TiO3(BBT) film, the polarization and energy storage performance of the BBTNM film have been significantly improved owing to the defect dipoles generated by the incorporation of variable valence ions. Notably, a high discharge energy density of 93.3 J/cm3 together with an energy efficiency of 83 % could be achieved in the x = 0.08 film at 7.05 MV/cm. Simultaneously, the film exhibits excellent thermal stability within the range of 20 °C–160 °C, and still maintains favorable performance after 105 cycles. Overall, this work introduces a new approach for designing BaTiO3-based thin film materials. © 2025

关键词： Amorphous films

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DNA-inspired design of organic electrode materials for high-performance aqueous Zn-ion batteries

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Chemical Communications 2025年第45期61卷 2025 May 8页

作者： Tang, Liqiu Qi, Mengpei Tsui, Chi-Pong Zhang, Qing Tang, Chak-Yin Zhu, Yunhai Yang, Yingkui Key Laboratory of Catalysis and Energy Materials Chemistry of Ministry of Education Hubei Key Laboratory of Catalysis and Materials Science South-Central Minzu University Wuhan430074 China State Key Laboratory of New Textile Material and Advanced Processing Wuhan Textile University Wuhan430200 China Department of Industrial and Systems Engineering The Hong Kong Polytechnic University Hung Hom Kowloon Hong Kong

Inspired by the DNA structure, we design and synthesize a novel, fully conjugated small organic molecule (HAT-NQ) through the modular assembly of benzene rings, pyrazine, 1,4-dihydropyrazine, and 1,4-benzoquinone. Leveraging the synergistic effect of these building blocks, HAT-NQ exhibits exceptional electrochemical performance in aqueous Zn-ion batteries. © 2025 The Royal Society of Chemistry.

关键词： Synthesis (chemical)

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Fast, continuous, and scalable synthesis of Pt/Cu nanoclusters

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Chemical Physics Letters 2025年 872卷

作者： Shi, Jingyu Zhang, Qingshuo Khalid, Atia Cui, Xian Wei, Jinquan State Key Lab New Ceramics and Fine Processing Laboratory for Advanced Materials Processing TechnologySchool of Materials Science and Engineering Tsinghua University Beijing100084 China

It is still a challenge to fabricate metal nanoclusters (NCs) on a large scale. Here, we report a novel method to fabricate Pt/Cu NCs with a size of 1.6 ± 0.4 nm in a high yield of 1.2 g/h by using a continuous reaction in a static mixer. Cu ions accelerate the reduction of Pt significantly. The reduction time is significantly reduced from 30 min to 5 s stimulated by Cu ions. It is possible to continuously fabricate Pt/Cu NCs at a high flow rate due to fast reaction, and easy to obtain 1 L Pt/Cu NCs in 3 min' reaction. © 2025 Elsevier B.V.

关键词： Nanoclusters

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Carbon Nanotubes Coupled Bipolar Covalent Organic Frameworks With Nitrogen-Enriched Redox-Active Sites for High-Performance Lithium-Organic Batteries

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Macromolecular Rapid Communications 2025年 e2500133页

作者： Huang, Wei Jiang, Nan Li, Gege Jiang, Yalong Zhang, Qing Tsui, Chi-Pong Tang, Chak-Yin Yang, Yingkui School of Chemistry and Materials Science South-Central Minzu University Wuhan430074 China State Key Laboratory of New Textile Materials and Advanced Processing Wuhan Textile University Wuhan430200 China Department of Industrial and Systems Engineering The Hong Kong Polytechnic University Hung Hom Kowloon Hong Kong

Covalent organic frameworks (COFs) are frequently explored as attractive electrode materials for next-generation sustainable lithium-ion batteries. Unfortunately, such metal-free electrode materials suffer from low practical capacities and poor rate capabilities, due to low intrinsic conductivity, limited redox-active sites, and insufficient electrochemical utilization. Herein, integrating conductive carbon nanotubes (CNTs) with bipolar-type COFs enriched by multi-electron redox-active sites is rationally crafted by in situ Schiff base condensation to fabricate robust core–shell hierarchical heterostructures (CNT@COF). Remarkably, the as-fabricated CNT@COF cathode delivers a large reversible capacity (253.1 mAh g−1 at 0.2 A g−1), high rate capability (161.6 mA h g−1 at 5 A g−1), and excellent cycling stability (retaining 76.6% of initial capacity at 5 A g−1 over 1000 cycles), because of the fast ion/electron transport and high utilization of active groups. Accordingly, both spectroscopy techniques and theoretical calculations are employed to reveal the redox reaction mechanisms of COF moieties and the reversible conversion of bipolar-type nitrogen-containing active centers (imine, triazine, and triphenylamine) against with PF6−/Li+ is rationalized clearly. This work crafts an unusual strategy to address common issues for organic polymer electrodes by macromolecular engineering to unlock the barrier of high-capacity and high-rate storage in powerful batteries. © 2025 Wiley-VCH GmbH.

关键词： Redox reactions

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When liquid crystals encounter structured light 20

When liquid crystals encounter structured light

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Emerging Liquid Crystal Technologies XX 2025

作者： Zhou, Le Liu, Yuanfeng Neyts, Kristiaan Shen, Yang Sun, Jingbo Zhou, Ji Physics Department Colorado School of Mines 1523 Illinois St. GoldenCO80401 United States School of Materials Science and Engineering State Key Laboratory of New Ceramics and Fine Processing Tsinghua University Beijing100084 China Department of Electronic and Computer Engineering State Key Laboratory of Advanced Displays and Optoelectronics Technologies The Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong

ISBN: (纸本)9781510685222

Structured light refers to the light field tailored by various degrees of freedom including intensity, phase, and polarization states in both spatial and temporal domains, which may greatly vitalize the technologies in both optics, such as the next-generation optical communication as well as imaging and the materials science in both fabrications and characterizations. The structured characteristics of the structure light need materials also with structured optical properties that can generate or manipulate structured light in a straightforward way, which can be well satisfied by liquid crystals or glassy liquid crystals such as special spherulites. © 2025 SPIE.

关键词： Degrees of freedom (mechanics)

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High-photoresponse mixed-dimensional CuOx/WSe2 p-type phototransistor with van der Waals interface

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Applied Physics Reviews 2025年第2期12卷

作者： Jiang, Wengui Wu, Yonghuang Ye, Huanyu Zhou, Liang Xin, Zeqin Liu, Kai Sun, Yinghui Wang, Rongming Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science The State Key Laboratory for Advanced Metals and Materials School of Mathematics and Physics University of Science and Technology Beijing Beijing100083 China State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing100084 China

Mixed-dimensional heterostructures, which utilize the complementary advantages of diverse materials, hold great promise for high-performance photodetectors. However, p-type photodetection is constrained by the scarcity of suitable photosensitive materials and challenges in interface engineering, particularly over-coupling at the hetero-interface, which significantly impacts detection performance. In this work, we present a p-type CuOx/WSe2 phototransistor that achieves both high responsivity and broad bandwidth. Using CuOx nanoparticles with abundant copper vacancies for broadband light absorption and two-dimensional WSe2 as a high-mobility channel, this device demonstrates an exceptional responsivity of up to 1.8 × 105 A/W across wavelengths from 365 to 810 nm. The high performance originates from hole injection from defect-rich CuOx into WSe2, combined with electron trapping in vacancy states. The weak van der Waals interaction at the interface effectively decouples the optical absorption (in CuOx) from charge transport (in WSe2), enabling high gain without sacrificing response speed. © 2025 Author(s).

关键词： Van der Waals forces

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