Materials Horizons最新文献

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Hierarchical morphology and interfacial dynamics in silane-free rubber nanocomposites: a SAXS-guided approach toward sustainable high-performance tire materials. 无硅烷橡胶纳米复合材料的层次形态和界面动力学:可持续高性能轮胎材料的saxs指导方法。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01389e
Cheng-Ti Hu, Heng-Yi Lin, Po-Hsun Chiu, Heng-Yan Dai, Lucy Liberman, Jhih-Min Lin, U-Ser Jeng, Cheng-Si Tsao, Chih-Chen Hsieh, Chi-An Dai
{"title":"Hierarchical morphology and interfacial dynamics in silane-free rubber nanocomposites: a SAXS-guided approach toward sustainable high-performance tire materials.","authors":"Cheng-Ti Hu, Heng-Yi Lin, Po-Hsun Chiu, Heng-Yan Dai, Lucy Liberman, Jhih-Min Lin, U-Ser Jeng, Cheng-Si Tsao, Chih-Chen Hsieh, Chi-An Dai","doi":"10.1039/d5mh01389e","DOIUrl":"https://doi.org/10.1039/d5mh01389e","url":null,"abstract":"<p><p>Developing sustainable, high-performance elastomers for tire applications has become a growing priority for the chemical industry, driven by environmental mandates and the functional demands of modern transportation. In response, additive engineering is increasingly employed to replace conventional silane coupling agents (SCAs), which raise environmental concerns and constrain optimization of the rolling resistance (RR)-wet grip (WG) trade-off. A central challenge in this domain lies in elucidating how interfacial modifiers reconfigure filler architecture and influence macroscopic properties. In this study, we introduce a novel small angle X-ray scattering (SAXS)-guided analytical framework that integrates a mass-fractal model with a gel-like network model to resolve the hierarchical three-tiered structure of poly(ethylene glycol) (PEG)-modified, silica-filled tire compounds. This hybrid model enables the quantitative extraction of cluster radius and-critically-the contribution of occluded rubber domains, a morphological feature often suggested visually but seldom structurally characterized. In contrast to a widely used SCA, which enhances filler dispersion <i>via</i> covalent silica-rubber linkages, PEG induces greater filler aggregation and occluded rubber formation through hydrogen bonding, while simultaneously promoting interfacial slippage under dynamic strain. These coexisting mesoscale features-quantified <i>via</i> SAXS and directly linked to dynamic mechanical properties-result in a 40% reduction in RR, a 14% enhancement in WG, and 81% higher stiffness relative to the SCA-modified system. This mechanistic breakthrough diverges from conventional dispersion-centric frameworks and establishes PEG as a viable SCA-free alternative. More broadly, this work demonstrates a transferable, structure-informed strategy for the design of next-generation high-performance, environmentally friendly rubber nanocomposites.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Low-activation-energy bipolar organic nanostructures for high-capacity and ultralong-life aqueous calcium-ion batteries. 用于高容量超长寿命钙离子水电池的低活化能双极有机纳米结构。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01474c
Decheng Zhao, Qi Huang, Yaokang Lv, Ziyang Song, Lihua Gan, Mingxian Liu
{"title":"Low-activation-energy bipolar organic nanostructures for high-capacity and ultralong-life aqueous calcium-ion batteries.","authors":"Decheng Zhao, Qi Huang, Yaokang Lv, Ziyang Song, Lihua Gan, Mingxian Liu","doi":"10.1039/d5mh01474c","DOIUrl":"https://doi.org/10.1039/d5mh01474c","url":null,"abstract":"<p><p>Rechargeable aqueous calcium-ion batteries (CIBs) provide a promising solution to problems of large-scale energy storage due to their divalent-electron transfer, resource abundance, and high capacity. However, their advancement is challenged by suboptimal anode materials with low exposure of redox-active motifs in densely stacked and disorganized structures due to high spatial energy barriers, resulting in limited capacity and durability. We designed low-activation-energy bipolar organic nanostructures (BONs) through integrating dual-electron benzoquinone and 4,4'-azodianiline units into extended π-conjugated polymeric skeletons through multi-intermolecular H-bonds (N-H⋯O) and π-π interactions. The well-organized rod geometries of BONs delivered consecutive electron delocalization pathways to fully expose built-in multi-redox carbonyl/azo/amine motifs and strengthen the anti-dissolution ability in aqueous electrolytes. Consequently, stable 4 e<sup>-</sup> Ca<sup>2+</sup>/H<sup>+</sup>/OTF<sup>-</sup> storage was initiated in the BONs anode with an ultralow activation energy (0.22 eV), thereby liberating a state-of-the-art capacity (302 mAh g<sup>-1</sup>) and lifespan (100 000 cycles) among all reported organics in CIBs. Besides, the BONs anode could be leveraged to design an advanced BONs‖KCoFe(CN)<sub>6</sub> full battery with superior capacity (210 mAh g<sup>-1</sup>), high energy density (221 Wh kg<sup>-1</sup> anode) and long-lasting cycling stability (20 000 cycles). This work constitutes a major advance in designing multi-redox organic nanostructures for better CIBs.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fluorobenzylation promotes immune-activating peptides to turn cold tumors into hot tumors. 氟苯甲酰化促进免疫激活肽将冷肿瘤转化为热肿瘤。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01621e
Ziqian Mu, Yudan Zhong, Yeli Fan, Junjie Yan, Lizhen Wang, Qian Xu, Donghui Pan, Yuping Xu, Chongyang Chen, Xinyu Wang, Min Yang
{"title":"Fluorobenzylation promotes immune-activating peptides to turn cold tumors into hot tumors.","authors":"Ziqian Mu, Yudan Zhong, Yeli Fan, Junjie Yan, Lizhen Wang, Qian Xu, Donghui Pan, Yuping Xu, Chongyang Chen, Xinyu Wang, Min Yang","doi":"10.1039/d5mh01621e","DOIUrl":"https://doi.org/10.1039/d5mh01621e","url":null,"abstract":"<p><p>Transforming immunologically \"cold\" tumors into \"hot\" lesions amenable to immunotherapy remains a central challenge. Here, we introduce fluorobenzylation as a sequence-dependent amplifier of peptide immunogenicity that enhances membrane interaction and stability. Among peptide panels, the fluorobenzylated lead FPP5 (but not scrambled controls) significantly increased ICD hallmarks (CRT, ATP, and HMGB1) relative to the native peptide and matched the doxorubicin benchmark <i>in vitro</i>. To enable delivery, FPP5 was assembled with FPRGD and FPPEG into composition-defined nanoparticles that are ∼150 nm and serum-stable, and exhibit a low CAC (∼10 μg mL<sup>-1</sup>), supporting dilution-triggered intracellular disassembly and release of bioactive FPP5 after uptake. FPP5 showed enhanced penetration in 3D spheroids, and FPNPs further improved intratumoral transport <i>via</i> multivalency and integrin engagement. <sup>18</sup>F-labeled FPNPs enabled PET tracking, confirming efficient tumor accumulation consistent with long-circulating nanocarrier behavior. In a breast cancer model, FPNPs potentiated ICD, increased calreticulin exposure and CD8<sup>+</sup> T-cell infiltration, and synergized with anti-PD-L1 to elicit robust antitumor immunity. Collectively, these data delineate a coherent mechanism-sequence-dependent fluorobenzylation, nanoparticle delivery, intracellular release, ICD and immune activation-and establish a programmable platform to convert cold tumors and enhance combination immunotherapy.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent advances in the thermal management performance of polymer-based composite materials. 聚合物基复合材料热管理性能研究进展。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01396h
Jia Li, Mengmeng Qin, Wei Feng
{"title":"Recent advances in the thermal management performance of polymer-based composite materials.","authors":"Jia Li, Mengmeng Qin, Wei Feng","doi":"10.1039/d5mh01396h","DOIUrl":"https://doi.org/10.1039/d5mh01396h","url":null,"abstract":"<p><p>Technological advancements have created an urgent demand for effective thermal regulation, including heat generation, transfer, storage and dissipation, in fields such as communication electronics, vehicles and electrochemical energy storage. This drives the development of high-performance thermal management materials. Compared to traditional materials like ceramics and metals, polymer-based materials are regarded as highly promising matrix materials due to their superior electrical insulation properties, flexibility and processability. This review summarizes the types and regulation methods of polymer-based thermal management materials. It focuses on recent research progress in efficient thermal insulation, rapid heat dissipation, radiative cooling and phase change energy storage materials. Furthermore, this review analyzes the role of research strategies such as bio-inspiration, rational engineering, simulation and machine learning in fostering innovation within this field. Finally, current challenges and potential future research directions for polymer-based thermal management materials are outlined.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Is Mg3AsN antiperovskite a promising Mg-ion conductor? Mg3AsN反钙钛矿是一种有前途的镁离子导体吗?
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01361e
Paul Hoffmann, D Iván Villalva-Mejorada, Omar W Elkhafif, Thomas Diemant, Timo Jacob, Hagar K Hassan
{"title":"Is Mg<sub>3</sub>AsN antiperovskite a promising Mg-ion conductor?","authors":"Paul Hoffmann, D Iván Villalva-Mejorada, Omar W Elkhafif, Thomas Diemant, Timo Jacob, Hagar K Hassan","doi":"10.1039/d5mh01361e","DOIUrl":"https://doi.org/10.1039/d5mh01361e","url":null,"abstract":"<p><p>Among solid-state electrolytes (SEs), antiperovskites (APs) with an X<sub>3</sub>AB structure stand out as SEs for monovalent-ion batteries due to their inverted perovskite framework, which supports cation-rich compositions with high ionic conductivity. For rechargeable Mg batteries (RMBs), Mg<sub>3</sub>AsN was theoretically predicted as a potential Mg-ion conductor. Motivated by conflicting theoretical predictions regarding its electronic properties, which highlight the need for experimental validation, in the present work, we performed the first experimental investigation of the ionic and electronic properties of Mg<sub>3</sub>AsN. Mg<sub>3</sub>AsN was synthesized by high-energy ball milling and characterized by different structural and electrochemical techniques. Pristine Mg<sub>3</sub>AsN exhibited mixed ionic and electronic conductivities of 5.5 × 10<sup>-4</sup> S cm<sup>-1</sup> and 4.89 × 10<sup>-8</sup> S cm<sup>-1</sup>, respectively, at 100 °C. After hot pressing, the electronic conductivity was found to be 1.5 × 10<sup>-6</sup> S cm<sup>-1</sup>. Heat treatment at 600 °C for 12 hours improved the total ion transport number from 0.07 to 0.615, while maintaining the electronic conductivity at 5 × 10<sup>-8</sup> S cm<sup>-1</sup> at 100 °C. To further suppress the electronic conductivity of Mg<sub>3</sub>AsN, two approaches were performed: (i) adding electron-blocking buffering layers of metal-organic frameworks between AP and Mg electrodes and (ii) dispersing the AP powder into a polymeric matrix to block electron flow while preserving ion diffusion. Initial results from both strategies were promising and showed enhanced viability of Mg<sub>3</sub>AsN as an SE, offering tunable solutions for RMB development and to implement mixed conductors with high ionic conductivity in solid-state batteries (SSBs). A suppressed electronic conductivity, as well as a room temperature ionic conductivity of 0.134 mS cm<sup>-1</sup>, was achieved, affording a reversible Mg<sup>2+</sup> deposition/stripping process.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Adaptive memory of hydrogels with tunable hysteresis. 具有可调迟滞的水凝胶的自适应记忆。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-10-01 DOI: 10.1039/d5mh01416f
Zichao Wang, Xuan Zhang, Xuehua Zhou, Mingze Liu, Xuefeng Zhu, Mingchao Zhang, Xuzi Yang, Yinglai Hou, Yuzhang Du, Jie Kong
{"title":"Adaptive memory of hydrogels with tunable hysteresis.","authors":"Zichao Wang, Xuan Zhang, Xuehua Zhou, Mingze Liu, Xuefeng Zhu, Mingchao Zhang, Xuzi Yang, Yinglai Hou, Yuzhang Du, Jie Kong","doi":"10.1039/d5mh01416f","DOIUrl":"https://doi.org/10.1039/d5mh01416f","url":null,"abstract":"<p><p>The creation of adaptive memory based on soft matter, similar to the brain, is an attractive and challenging research area. Hysteresis is closely related to adaptive memory because it involves a system's ability to retain and utilize information about its past states or inputs to influence its current and future behavior. To achieve adaptive memory control, it is highly desirable to develop stimuli-responsive hydrogels with a tunable hysteresis in the volume phase transition. Herein, we propose a one-pot synthesis method to develop environmentally adaptive memory by preparing dual-responsive hydrogels (<i>e.g.,</i> poly(<i>N</i>-isopropylacrylamide-<i>co</i>-acrylic acid)-<i>g</i>-methylcellulose). The range of the hysteresis window in temperature-dependent shape morphing can be adjusted from approximately 0 °C to 17.6 °C by changing the pH stimulus. Furthermore, the thermal hysteresis windows adapt to the surrounding temperature autonomously. The P(NIPAm-<i>co</i>-AAc)-<i>g</i>-MC hydrogel can maintain a series of small hysteresis loops, which are suitable for memorizing multiple states. Applications in microvalves, hydrogel patterns and smart windows are successfully demonstrated, leveraging the intrinsic hysteresis behavior of the hydrogels. The memory function can switch between memorizing and forgetting behavior, and the memory window adapts to environmental stimuli autonomously. This work contributes an innovative strategy to the development of adaptive memory based on soft materials, paving the way for more intelligent systems.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cobalt oxide-supported iridium oxide nanoparticles with strong metal oxide-support interaction for efficient acidic oxygen evolution reaction. 具有强金属氧化物-负载相互作用的氧化铱纳米颗粒,用于高效的酸性析氧反应。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-09-30 DOI: 10.1039/d5mh01620g
Hao Deng, Chung-Li Dong, Ta Thi Thuy Nga, Miao Wang, Yiduo Wang, Yiqing Wang, Shaohua Shen
{"title":"Cobalt oxide-supported iridium oxide nanoparticles with strong metal oxide-support interaction for efficient acidic oxygen evolution reaction.","authors":"Hao Deng, Chung-Li Dong, Ta Thi Thuy Nga, Miao Wang, Yiduo Wang, Yiqing Wang, Shaohua Shen","doi":"10.1039/d5mh01620g","DOIUrl":"https://doi.org/10.1039/d5mh01620g","url":null,"abstract":"<p><p>Understanding and regulating the deprotonation process in an acidic oxygen evolution reaction (OER) is highly desirable for a proton exchange membrane water electrolyzer (PEMWE). Herein, ultrasmall IrO<sub>2</sub> nanoparticles were firmly anchored on an acid-resistant Co<sub>3</sub>O<sub>4</sub> support (IrO<sub>2</sub>/Co<sub>3</sub>O<sub>4</sub>) through galvanic replacement, with strong metal oxide-support interaction (SMOSI) induced and responsible for the accelerated deprotonation process during OER. For IrO<sub>2</sub>/Co<sub>3</sub>O<sub>4</sub>, a low overpotential of 256 mV at 10 mA cm<sup>-2</sup> could be achieved for an acidic OER, with sustained operation exceeding 1000 h. More importantly, a PEMWE assembled with IrO<sub>2</sub>/Co<sub>3</sub>O<sub>4</sub> as the anode could survive 120 h and 40 h of operation at industrial-level current densities of 0.5 and 1 A cm<sup>-2</sup>, with cell voltages of 1.64 and 1.77 V, respectively. Experimental results and theoretical calculations together demonstrate that the SMOSI induced by the lattice-mismatched interfaces in IrO<sub>2</sub>/Co<sub>3</sub>O<sub>4</sub> could increase the p-band center of O<sub>bri</sub> (bridging oxygen) sites in the Ir-O<sub>bri</sub> bonds. Such an enhanced p-band center would strengthen the proton acceptance of O<sub>bri</sub> sites, facilitating the deprotonation process, and thus improving OER activity and stability. This work presents an alternative approach for the regulation of the deprotonation process <i>via</i> SMOSI and the design of an inexpensive and efficient electrocatalyst towards an industrial-level PEMWE.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145197384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Additive manufacturing of MXene electrodes: from rheology-tunable nanoinks to size-scalable integrated electronics. MXene电极的增材制造:从流变可调的纳米油墨到尺寸可扩展的集成电子产品。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-09-30 DOI: 10.1039/d5mh01421b
Qiancheng Zhao, Hao Liu, Chuan Liu, Takeo Minari, Se Hyun Kim, Xiaowu Tang, Xuying Liu
{"title":"Additive manufacturing of MXene electrodes: from rheology-tunable nanoinks to size-scalable integrated electronics.","authors":"Qiancheng Zhao, Hao Liu, Chuan Liu, Takeo Minari, Se Hyun Kim, Xiaowu Tang, Xuying Liu","doi":"10.1039/d5mh01421b","DOIUrl":"https://doi.org/10.1039/d5mh01421b","url":null,"abstract":"<p><p>Additive manufacturing (AM) has emerged as a transformative strategy for translating nanoscale materials into wafer-scale functional architectures, empowering the scalable fabrication of advanced electronics and energy systems. MXenes-a class of two-dimensional transition metal carbides and nitrides-exhibit exceptional electrical conductivity, tunable surface terminations, and mechanical compliance, positioning them as ideal candidates for AM-driven printed electronics. This review uniquely emphasizes the rheological-structural-functional correlations that underpin the evolution of MXene inks from individual nanosheets to architected wafer-scale systems. We dissect critical rheological parameters-including shear-thinning behavior, yield stress, and colloidal stability-and their decisive roles in shaping printability, pattern resolution, and post-print structural fidelity across AM techniques such as direct ink writing, spray coating, and electrohydrodynamic printing. Furthermore, the multiscale influence of rheology on printed micro-/nanostructures and their downstream impacts on electronic, electrochemical, and sensing performance are systematically analyzed. We summarize the latest advances in scalable MXene integration for applications including microsupercapacitors, field effect transistors (FETs), and self-powered biosensors. Finally, we highlight future research directions encompassing machine-learning-assisted ink formulation, hierarchical porous structure design, and eco-conscious processing paradigms. These insights pave the way for intelligent ink systems and hybrid device architectures, propelling MXene electronics toward multifunctional, sustainable, and industry-compatible futures.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unraveling atomic-scale origins of interfacial properties in CsPbBr3/M2O5 (M = Nb, Ta) heterojunctions: a combined first-principles and experimental approach. 揭示CsPbBr3/M2O5 (M = Nb, Ta)异质结界面性质的原子尺度起源:结合第一性原理和实验方法。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-09-29 DOI: 10.1039/d5mh01004g
Menglong Gao, Yao Guo, Shiding Zhang, Yinghui Xue, Jianxin Li, Shuaishuai Hu, Haixiang Song, Kaidi Wu, Miaomiao Li, Huihui Zhao, Zhongyuan Zhou, Qing Shen
{"title":"Unraveling atomic-scale origins of interfacial properties in CsPbBr<sub>3</sub>/M<sub>2</sub>O<sub>5</sub> (M = Nb, Ta) heterojunctions: a combined first-principles and experimental approach.","authors":"Menglong Gao, Yao Guo, Shiding Zhang, Yinghui Xue, Jianxin Li, Shuaishuai Hu, Haixiang Song, Kaidi Wu, Miaomiao Li, Huihui Zhao, Zhongyuan Zhou, Qing Shen","doi":"10.1039/d5mh01004g","DOIUrl":"https://doi.org/10.1039/d5mh01004g","url":null,"abstract":"<p><p>We study the interface properties of CsPbBr<sub>3</sub>/Nb<sub>2</sub>O<sub>5</sub> and CsPbBr<sub>3</sub>/Ta<sub>2</sub>O<sub>5</sub> heterojunctions for structural, electronic, and optical characteristics. First-principles calculations were performed to analyze interfacial binding energy, electronic local function (ELF), charge density difference, and electrostatic potential. Four interface configurations were constructed based on CsPbBr<sub>3</sub> (100) and M<sub>2</sub>O<sub>5</sub> (001) terminations, revealing that the PbBr/TaO interface exhibits the highest binding energy (0.0073 eV Å<sup>-2</sup>), indicating superior stability. Charge transfer calculations demonstrate electron migration from CsPbBr<sub>3</sub> to M<sub>2</sub>O<sub>5</sub>, forming an internal electric field that promotes charge separation. ELF and charge density difference maps highlight strong covalent interactions at the interfaces, particularly in the PbBr/TaO interface. Experimental characterization <i>via</i> XRD, SEM, TEM and XPS confirms successful heterojunction formation with preserved crystallinity. These findings provide theoretical and experimental insights into optimizing M<sub>2</sub>O<sub>5</sub>-based electron transport layers to enhance PSC efficiency and stability.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quasi-heavy atom effect for room-temperature phosphorescence. 室温磷光的准重原子效应。
IF 10.7 2区 材料科学
Materials Horizons Pub Date : 2025-09-29 DOI: 10.1039/d5mh01328c
Zuoan Liu, Bingli Jiang, Xiaofeng Zhang, Linlin Du, Anna Qin, Tingting Zhu, Guanxing Lao, Linmin Zou, Yongyang Gong, Wang Zhang Yuan
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