Pub Date : 2026-01-01Epub Date: 2026-01-13DOI: 10.1016/j.flatc.2026.100992
Ru-song Li , Ling-jun Zheng , Jia-huan Zhang , Yu-song He , Zheng Xie , Jin-tao Wang , Fei Wang
This study presents a multiscale computational framework to investigate the lithium intercalation behavior and performance optimization of MS2 (M = Mo, W, V) anode materials in lithium-ion batteries. By integrating quantum mechanical insights with multiphysics simulations, we analyze the concentration polarization, solid electrolyte interphase (SEI) layer dynamics, anode particle size effects, solid-phase lithium diffusion, and electrolyte salt concentration impacts. The results suggest that concentration gradients significantly affect the battery voltage and energy throughput, while the SEI layer growth contributes to the irreversible lithium loss and internal resistance increase. The particle size primarily influences the rate capability and energy density, with an optimal balance required. The solid-phase lithium diffusion coefficient impacts both the rate capability and parasitic reactions. Additionally, the electrolyte salt concentration affects the concentration polarization and SEI growth dynamics. This work provides insights into performance optimization strategies for MS2 anode materials, paving the way for an advanced lithium-ion battery design.
{"title":"Multiscale computational framework for lithium intercalation behavior and performance optimization of MS2 anodes in lithium-ion batteries","authors":"Ru-song Li , Ling-jun Zheng , Jia-huan Zhang , Yu-song He , Zheng Xie , Jin-tao Wang , Fei Wang","doi":"10.1016/j.flatc.2026.100992","DOIUrl":"10.1016/j.flatc.2026.100992","url":null,"abstract":"<div><div>This study presents a multiscale computational framework to investigate the lithium intercalation behavior and performance optimization of <em>M</em>S<sub>2</sub> (<em>M</em> = Mo, W, V) anode materials in lithium-ion batteries. By integrating quantum mechanical insights with multiphysics simulations, we analyze the concentration polarization, solid electrolyte interphase (SEI) layer dynamics, anode particle size effects, solid-phase lithium diffusion, and electrolyte salt concentration impacts. The results suggest that concentration gradients significantly affect the battery voltage and energy throughput, while the SEI layer growth contributes to the irreversible lithium loss and internal resistance increase. The particle size primarily influences the rate capability and energy density, with an optimal balance required. The solid-phase lithium diffusion coefficient impacts both the rate capability and parasitic reactions. Additionally, the electrolyte salt concentration affects the concentration polarization and SEI growth dynamics. This work provides insights into performance optimization strategies for <em>M</em>S<sub>2</sub> anode materials, paving the way for an advanced lithium-ion battery design.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100992"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-09DOI: 10.1016/j.flatc.2026.100993
Sadang Husain , Pei-Wei Weng , Yong-Yin Yang , Chandrasekaran Sneka , Tsung-Rong Kuo
The emergence of antimicrobial resistance (AMR) is driving the need for innovative theranostic platforms combining bacterial detection and therapy. In this study, we focused on synthesizing and characterizing plasmonic silver nanoisland films (AgNIFs) and gold nanoisland films (AuNIFs) fabricated on glass substrates using a seed-mediated growth method. Scanning electron microscopy (SEM), atomic force microscopy, and energy-dispersive x-ray spectroscopy confirmed the distinct nanoisland structures and elemental compositions of the AgNIFs and AuNIFs. Ultraviolet-visible spectra revealed maximal plasmonic absorption peaks at 558 nm for AgNIFs and 624 nm for AuNIFs. Surface-enhanced Raman scattering (SERS) detection enabled ultra-sensitive bacterial detection. The photothermal conversion efficiencies of AgNIFs and AuNIFs were respectively calculated to be 63.43% and 58.57%, based on their heat transfer time constants and maximum steady-state temperatures under light irradiation. Under AM1.5 simulated solar light irradiation, photothermal therapies of AgNIFs and AuNIFs resulted in the effective eradication of Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The antibacterial properties of AgNIFs and AuNIFs against E. coli and S. aureus, as confirmed by SEM images, demonstrated bacterial damage caused by photothermal therapy under light irradiation. The integration of SERS detection with plasmonic photothermal activity provides a synergistic strategy for bacterial theranostics, enhancing both diagnostic sensitivity and therapeutic effectiveness. This study highlights the potential of AgNIFs and AuNIFs as versatile platforms for advancing innovative antibacterial diagnostic technologies and therapies.
{"title":"Plasmonic nanoisland films for bacterial theranostics: A comprehensive study of silver and gold nanoislands for surface-enhanced Raman scattering detection and photothermal therapy","authors":"Sadang Husain , Pei-Wei Weng , Yong-Yin Yang , Chandrasekaran Sneka , Tsung-Rong Kuo","doi":"10.1016/j.flatc.2026.100993","DOIUrl":"10.1016/j.flatc.2026.100993","url":null,"abstract":"<div><div>The emergence of antimicrobial resistance (AMR) is driving the need for innovative theranostic platforms combining bacterial detection and therapy. In this study, we focused on synthesizing and characterizing plasmonic silver nanoisland films (AgNIFs) and gold nanoisland films (AuNIFs) fabricated on glass substrates using a seed-mediated growth method. Scanning electron microscopy (SEM), atomic force microscopy, and energy-dispersive x-ray spectroscopy confirmed the distinct nanoisland structures and elemental compositions of the AgNIFs and AuNIFs. Ultraviolet-visible spectra revealed maximal plasmonic absorption peaks at 558 nm for AgNIFs and 624 nm for AuNIFs. Surface-enhanced Raman scattering (SERS) detection enabled ultra-sensitive bacterial detection. The photothermal conversion efficiencies of AgNIFs and AuNIFs were respectively calculated to be 63.43% and 58.57%, based on their heat transfer time constants and maximum steady-state temperatures under light irradiation. Under AM1.5 simulated solar light irradiation, photothermal therapies of AgNIFs and AuNIFs resulted in the effective eradication of <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>). The antibacterial properties of AgNIFs and AuNIFs against <em>E. coli</em> and <em>S. aureus</em>, as confirmed by SEM images, demonstrated bacterial damage caused by photothermal therapy under light irradiation. The integration of SERS detection with plasmonic photothermal activity provides a synergistic strategy for bacterial theranostics, enhancing both diagnostic sensitivity and therapeutic effectiveness. This study highlights the potential of AgNIFs and AuNIFs as versatile platforms for advancing innovative antibacterial diagnostic technologies and therapies.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100993"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2025-12-02DOI: 10.1016/j.flatc.2025.100977
R.T. Sibatov , D.A. Timkaeva
We study quasi-fractal in-plane heterostructures combining graphene and hexagonal boron nitride (h-BN) triangles with zigzag edges. Unlike previous fractal designs based on porous graphene or carbon nitride monolayers, the proposed heterostructures are dynamically stable, as confirmed by the absence of imaginary modes in their phonon spectra and their stability in molecular dynamics simulations. Using first-principles calculations, we compute the band structures, frequency-dependent optical conductivity, and absorption spectra for three characteristic generations, revealing generation-dependent quantum transport phenomena. Our study compares four configurations, differentiated by their interfacial bonding (C-N vs. C-B) and by which component (graphene or h-BN) maintains a fixed domain size through successive generations. The hierarchical geometry of quasi-fractal monolayers governs their electronic and optical properties, inducing band flattening, and generation-dependent spectral shifts. The quasi-fractal Gr/h-BN heterostructures maintain metallic conductivity across increasing generations, contrasting with typical fractal localization behavior. This anomalous conduction arises from interface-driven charge transfer at Gr/h-BN boundaries, where unequal B/N stoichiometry creates conducting channels that override both h-BN insulation and fractal geometry constraints. These specific transport pathways enable the observed high thermoelectric efficiency () in these systems.
{"title":"Tunable electronic, optical and thermoelectric properties of stable quasi-fractal graphene/h-BN in-plane heterostructures","authors":"R.T. Sibatov , D.A. Timkaeva","doi":"10.1016/j.flatc.2025.100977","DOIUrl":"10.1016/j.flatc.2025.100977","url":null,"abstract":"<div><div>We study quasi-fractal in-plane heterostructures combining graphene and hexagonal boron nitride (h-BN) triangles with zigzag edges. Unlike previous fractal designs based on porous graphene or carbon nitride monolayers, the proposed heterostructures are dynamically stable, as confirmed by the absence of imaginary modes in their phonon spectra and their stability in molecular dynamics simulations. Using first-principles calculations, we compute the band structures, frequency-dependent optical conductivity, and absorption spectra for three characteristic generations, revealing generation-dependent quantum transport phenomena. Our study compares four configurations, differentiated by their interfacial bonding (C-N vs. C-B) and by which component (graphene or h-BN) maintains a fixed domain size through successive generations. The hierarchical geometry of quasi-fractal monolayers governs their electronic and optical properties, inducing band flattening, and generation-dependent spectral shifts. The quasi-fractal Gr/h-BN heterostructures maintain metallic conductivity across increasing generations, contrasting with typical fractal localization behavior. This anomalous conduction arises from interface-driven charge transfer at Gr/h-BN boundaries, where unequal B/N stoichiometry creates conducting channels that override both h-BN insulation and fractal geometry constraints. These specific transport pathways enable the observed high thermoelectric efficiency (<span><math><mrow><mi>Z</mi><mi>T</mi><mo>></mo><mn>0</mn><mo>.</mo><mn>4</mn></mrow></math></span>) in these systems.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100977"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-09DOI: 10.1016/j.flatc.2026.100994
Sonnur Kurtuluş , Jerzy Pawel Lukaszewicz , Piotr Kamedulski
Preserving borophene's intrinsic 2D structure within bulk hosts remains difficult due to oxidation, restacking, and structural collapse. Here, we introduce a scalable surfactant-assisted polymerisation route that embeds few-layer borophene-derived lamellar boron domains within a porous carbon matrix while maintaining their sheet-like character. High-resolution TEM and elemental mapping confirm the uniform distribution of sheet-like boron domains. Nitrogen sorption analysis further reveals a hierarchical micro/mesoporous structure with a BET surface area of 728 m2 g−1. By comparison, the borophene-free reference shows a markedly lower accessible porosity, indicating that borophene incorporation plays a key role in enhancing and reorganising the accessible surface area. The composite was electrochemically evaluated towards both the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR). In acidic media, the material exhibits HER activity with an overpotential of 374 mV at 10 mA cm−2 and a Tafel slope of 125 mV dec−1. Overall, this work establishes, to the best of our knowledge, an experimentally validated strategy for integrating borophene-derived lamellar boron domains as functional, surface-active components within carbon-based electrocatalytic systems.
由于氧化、再堆积和结构坍塌，在大块基质中保存硼罗芬的固有二维结构仍然很困难。在这里，我们引入了一种可扩展的表面活性剂辅助聚合路线，该路线在多孔碳基体中嵌入了几层硼苯衍生的层状硼畴，同时保持了它们的片状特性。高分辨率透射电镜和元素映射证实了片状硼畴的均匀分布。氮吸附分析进一步揭示了一种分层微/介孔结构，BET表面积为728 m2 g−1。相比之下，不含硼罗芬的参考材料显示出明显较低的可达孔隙度，这表明硼罗芬的加入在增强和重组可达表面积方面起着关键作用。对复合材料进行析氢反应（HER）和氧还原反应（ORR）的电化学评价。在酸性介质中，材料表现出HER活性，在10 mA cm−2时过电位为374 mV， Tafel斜率为125 mV dec−1。总的来说，据我们所知，这项工作建立了一种实验验证的策略，可以将硼烯衍生的层状硼畴作为碳基电催化系统中功能性的表面活性成分。
{"title":"Borophene layers embedded in a carbon matrix via a modified polymerisation strategy","authors":"Sonnur Kurtuluş , Jerzy Pawel Lukaszewicz , Piotr Kamedulski","doi":"10.1016/j.flatc.2026.100994","DOIUrl":"10.1016/j.flatc.2026.100994","url":null,"abstract":"<div><div>Preserving borophene's intrinsic 2D structure within bulk hosts remains difficult due to oxidation, restacking, and structural collapse. Here, we introduce a scalable surfactant-assisted polymerisation route that embeds few-layer borophene-derived lamellar boron domains within a porous carbon matrix while maintaining their sheet-like character. High-resolution TEM and elemental mapping confirm the uniform distribution of sheet-like boron domains. Nitrogen sorption analysis further reveals a hierarchical micro/mesoporous structure with a BET surface area of 728 m<sup>2</sup> g<sup>−1</sup>. By comparison, the borophene-free reference shows a markedly lower accessible porosity, indicating that borophene incorporation plays a key role in enhancing and reorganising the accessible surface area. The composite was electrochemically evaluated towards both the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR). In acidic media, the material exhibits HER activity with an overpotential of 374 mV at 10 mA cm<sup>−2</sup> and a Tafel slope of 125 mV dec<sup>−1</sup>. Overall, this work establishes, to the best of our knowledge, an experimentally validated strategy for integrating borophene-derived lamellar boron domains as functional, surface-active components within carbon-based electrocatalytic systems.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100994"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2025-12-09DOI: 10.1016/j.flatc.2025.100984
Yan-Chun Wang , Maheshika Kumarihamy , Hui-Fen Wu
Human neuroendocrine disorders are increasing in prevalence, and epinephrine (EP) serves as an important biomarker for their diagnosis and monitoring. In this study, 2D Trp–W nanosheets were synthesized through a 2D ion–molecule chelation reaction (2D-IMCR) and applied as a dual optical sensing platform for EP detection. The coordination between W and Trp shifted the intrinsic UV fluorescence of tryptophan to a cyan colored visible emission with a significantly higher intensity. The nanosheets exhibited high sensitivity in both fluorometric and colorimetric modes, achieving limits of detection of 0.466 μM and 0.686 μM, respectively, with R2 values of 0.976 and 0.982. These findings demonstrate that the 2D Trp–W nanosheets are an efficient and versatile material for visible-range, dual-mode sensing of epinephrine.
{"title":"Probe ultrasonication assisted synthesis of 2D tryptophan-tungsten metal organic nanosheets through ion-molecule chelation reaction (IMCR) with enhanced fluorescence for dual optical sensing of epinephrine","authors":"Yan-Chun Wang , Maheshika Kumarihamy , Hui-Fen Wu","doi":"10.1016/j.flatc.2025.100984","DOIUrl":"10.1016/j.flatc.2025.100984","url":null,"abstract":"<div><div>Human neuroendocrine disorders are increasing in prevalence, and epinephrine (EP) serves as an important biomarker for their diagnosis and monitoring. In this study, 2D Trp–W nanosheets were synthesized through a 2D ion–molecule chelation reaction (2D-IMCR) and applied as a dual optical sensing platform for EP detection. The coordination between W and Trp shifted the intrinsic UV fluorescence of tryptophan to a cyan colored visible emission with a significantly higher intensity. The nanosheets exhibited high sensitivity in both fluorometric and colorimetric modes, achieving limits of detection of 0.466 μM and 0.686 μM, respectively, with R<sup>2</sup> values of 0.976 and 0.982. These findings demonstrate that the 2D Trp–W nanosheets are an efficient and versatile material for visible-range, dual-mode sensing of epinephrine.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100984"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2025-12-18DOI: 10.1016/j.flatc.2025.100989
Abdelwahab Boukheit , Christian Garnier , Amèvi Tongne , France Chabert , Belkacem Otazaghine , Aurélie Taguet
In recent years, hexagonal boron nitride (h-BN) has gained significant attention due to its high thermal conductivity and low electrical conductivity, making it an attractive option for effective heat dissipation in electronic devices. This article specifically explores the impact of unidirectional alignment of h-BN platelets on the thermal conductivity of a low-density polyethylene matrix composite (LDPE/h-BN). The composite materials were fabricated by layering thin films, and various parameters, such as platelet size and film thickness, were systematically investigated. Additionally, dynamic mechanical behavior analysis (DMA) was conducted to assess the influence of incorporating h-BN particles on the dynamic mechanical properties of the composites. The study also involved modeling to enhance our understanding of the correlation between particle orientation and thermal conductivity. Regarding the difference between both h-BN and the use of different dies to elaborate the films, in-plane TC are relatively different because the orientation of the platelets in the final disk is highly influenced by both parameters. This alignment led to a remarkably high thermal conductivity value of 4.25 W/(m·K) with 50 wt% of h-BN 003. The study underscored the critical roles played by particle size and film thickness in achieving optimal thermal conductivity. Notably, this study stands out by avoiding the use of solvents during the composite development process, which sets it apart from approaches generally developed.
{"title":"Effect of alignment of h-BN platelets in LDPE disks on the thermal conductivity: Microstructure and modeling","authors":"Abdelwahab Boukheit , Christian Garnier , Amèvi Tongne , France Chabert , Belkacem Otazaghine , Aurélie Taguet","doi":"10.1016/j.flatc.2025.100989","DOIUrl":"10.1016/j.flatc.2025.100989","url":null,"abstract":"<div><div>In recent years, hexagonal boron nitride (h-BN) has gained significant attention due to its high thermal conductivity and low electrical conductivity, making it an attractive option for effective heat dissipation in electronic devices. This article specifically explores the impact of unidirectional alignment of h-BN platelets on the thermal conductivity of a low-density polyethylene matrix composite (LDPE/h-BN). The composite materials were fabricated by layering thin films, and various parameters, such as platelet size and film thickness, were systematically investigated. Additionally, dynamic mechanical behavior analysis (DMA) was conducted to assess the influence of incorporating h-BN particles on the dynamic mechanical properties of the composites. The study also involved modeling to enhance our understanding of the correlation between particle orientation and thermal conductivity. Regarding the difference between both h-BN and the use of different dies to elaborate the films, in-plane TC are relatively different because the orientation of the platelets in the final disk is highly influenced by both parameters. This alignment led to a remarkably high thermal conductivity value of 4.25 W/(m·K) with 50 wt% of h-BN 003. The study underscored the critical roles played by particle size and film thickness in achieving optimal thermal conductivity. Notably, this study stands out by avoiding the use of solvents during the composite development process, which sets it apart from approaches generally developed.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100989"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-03DOI: 10.1016/j.flatc.2026.100991
Dmitry V. Averyanov , Ivan S. Sokolov , Alexander N. Taldenkov , Oleg A. Kondratev , Alexander N. Vinichenko , Ivan S. Vasil'evskii , Elena N. Abramova , Alexander A. Trofimov , Oleg E. Parfenov , Andrey M. Tokmachev , Vyacheslav G. Storchak
The application range of III-V semiconductors, critical materials of electronics, can be extended by their coupling with other functional materials. In particular, 2D magnets offer new insights into magnetism and boost the development of ultra-compact spintronics. However, growth of epitaxial films directly on III-V semiconductors is challenging; practical synthetic routes are in demand. Here, we develop an approach to synthesize epitaxial films of magnetic pnictides on III-V semiconductors via pnictogen scavenging from the substrate. The power of the approach is demonstrated by epitaxy of magnetic films for spintronic applications, GdAs on GaAs and GdSb on InSb. The study reveals a strong evolution of the magnetic and transport properties with the film thickness. Remarkably, the antiferromagnetic state of the bulk transforms into a 2D ferromagnetic state in ultrathin films. The present study provides a platform for integration of various functional materials with III-V semiconductors.
{"title":"Integration of 2D pnictides with III-V semiconductors via pnictogen scavenging","authors":"Dmitry V. Averyanov , Ivan S. Sokolov , Alexander N. Taldenkov , Oleg A. Kondratev , Alexander N. Vinichenko , Ivan S. Vasil'evskii , Elena N. Abramova , Alexander A. Trofimov , Oleg E. Parfenov , Andrey M. Tokmachev , Vyacheslav G. Storchak","doi":"10.1016/j.flatc.2026.100991","DOIUrl":"10.1016/j.flatc.2026.100991","url":null,"abstract":"<div><div>The application range of III-V semiconductors, critical materials of electronics, can be extended by their coupling with other functional materials. In particular, 2D magnets offer new insights into magnetism and boost the development of ultra-compact spintronics. However, growth of epitaxial films directly on III-V semiconductors is challenging; practical synthetic routes are in demand. Here, we develop an approach to synthesize epitaxial films of magnetic pnictides on III-V semiconductors <em>via</em> pnictogen scavenging from the substrate. The power of the approach is demonstrated by epitaxy of magnetic films for spintronic applications, GdAs on GaAs and GdSb on InSb. The study reveals a strong evolution of the magnetic and transport properties with the film thickness. Remarkably, the antiferromagnetic state of the bulk transforms into a 2D ferromagnetic state in ultrathin films. The present study provides a platform for integration of various functional materials with III-V semiconductors.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100991"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2025-12-27DOI: 10.1016/j.flatc.2025.100990
Qixin Gai , Bin Wang , Junwei Ma , Yitong Song , Chuansheng Wang , Li Li , Hongtao Gao
The ionic transport mechanism of polymers can be adjusted by inorganic ceramic solid electrolytes through the suppression of polymer crystallization, the enhancement of chain segmental motion, and the expansion of the free-phase domain. The synthesis of organic/inorganic composite solid electrolytes, which integrate the benefits of both types of materials, has emerged as a significant area of research interest. Here, we describe the use of laser curing and molding techniques to fabricate PVDF-HFP-based customizable flexible composite solid electrolytes. The incorporation of Li1.3Al0.3Ti1.7(PO4)3 (LATP) as a filler was found to enhance both the electrochemical and mechanical properties of the composite electrolytes. The resulting 3D print composite solid electrolytes (3DPCSE) exhibited noteworthy ionic conductivity, reaching 2.99 × 10−4 S cm−1 at 30 °C, as well as a Li-ion migration number of 0.57 at room temperature. The 3DPCSE membrane demonstrated superior electrochemical performance when LiFePO4 was employed as the cathode material. Notably, it exhibited excellent cycling stability, delivering 127 mAh g−1 at a rate of 1.0C after 1000 cycles. Additionally, the membrane demonstrated impressive rate capabilities, with capacities of 151 mA h g−1 at 0.1C, 126.7 mA h g−1 at 1.0C, and 108.5 mA h g−1 at 2.0C, underlining its potential for applications in high-performance solid-state Li-ion metal batteries.
无机陶瓷固体电解质可以通过抑制聚合物结晶、增强链段运动和扩大自由相域来调节聚合物的离子传递机制。有机/无机复合固体电解质的合成，集成了两种材料的优点，已经成为一个重要的研究兴趣领域。在这里，我们描述了使用激光固化和成型技术来制造基于pvdf - hfp的可定制柔性复合固体电解质。发现Li1.3Al0.3Ti1.7(PO4)3 （LATP）作为填料可以提高复合电解质的电化学性能和力学性能。3D打印复合固体电解质（3DPCSE）表现出显著的离子电导率，在30℃下达到2.99 × 10−4 S cm−1，室温下锂离子迁移数为0.57。以LiFePO4为正极材料制备的3DPCSE膜具有优异的电化学性能。值得注意的是，它表现出优异的循环稳定性，在1.0C的速率下，1000次循环后可提供127 mAh g−1。此外，该膜在0.1C时的容量为151 mA h g−1，在1.0C时的容量为126.7 mA h g−1，在2.0C时的容量为108.5 mA h g−1，显示了其在高性能固态锂离子金属电池中的应用潜力。
{"title":"3D-printed LATP/PVDF-HFP composite solid electrolytes for high-performance solid-state lithium metal batteries","authors":"Qixin Gai , Bin Wang , Junwei Ma , Yitong Song , Chuansheng Wang , Li Li , Hongtao Gao","doi":"10.1016/j.flatc.2025.100990","DOIUrl":"10.1016/j.flatc.2025.100990","url":null,"abstract":"<div><div>The ionic transport mechanism of polymers can be adjusted by inorganic ceramic solid electrolytes through the suppression of polymer crystallization, the enhancement of chain segmental motion, and the expansion of the free-phase domain. The synthesis of organic/inorganic composite solid electrolytes, which integrate the benefits of both types of materials, has emerged as a significant area of research interest. Here, we describe the use of laser curing and molding techniques to fabricate PVDF-HFP-based customizable flexible composite solid electrolytes. The incorporation of Li<sub>1.3</sub>Al<sub>0.3</sub>Ti<sub>1.7</sub>(PO<sub>4</sub>)<sub>3</sub> (LATP) as a filler was found to enhance both the electrochemical and mechanical properties of the composite electrolytes. The resulting 3D print composite solid electrolytes (3DPCSE) exhibited noteworthy ionic conductivity, reaching 2.99 × 10<sup>−4</sup> S cm<sup>−1</sup> at 30 °C, as well as a Li-ion migration number of 0.57 at room temperature. The 3DPCSE membrane demonstrated superior electrochemical performance when LiFePO<sub>4</sub> was employed as the cathode material. Notably, it exhibited excellent cycling stability, delivering 127 mAh g<sup>−1</sup> at a rate of 1.0C after 1000 cycles. Additionally, the membrane demonstrated impressive rate capabilities, with capacities of 151 mA h g<sup>−1</sup> at 0.1C, 126.7 mA h g<sup>−1</sup> at 1.0C, and 108.5 mA h g<sup>−1</sup> at 2.0C, underlining its potential for applications in high-performance solid-state Li-ion metal batteries.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100990"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2025-12-01DOI: 10.1016/j.flatc.2025.100974
Hongyan Ma , Chaowen Xue , Zhongzhou Dong
Lithium-ion battery thermal runaway will seriously endanger both property safety and human life. In order to identify mishaps, We investigated the gas sensitivity of Janus MoSeTe to the gas produced during lithium-ion thermal runaway, and chose low-cost Cu to replace other precious metals, aiming to balance performance with the feasibility of practical application. The Cu cluster-modified MoSeTe monolayer film and its sensing properties for C2H4, CH4 and CO were simulated by first-principles, and its electronic properties and sensing properties were studied. The results show that the introduction of Cu clusters improves the gas adsorption effect, especially the adsorption effect of Cu3-MoSeTe. When the temperature rises to 498 K, the gas molecules can be desorbed from the surface of the material in a very short time. Finally, the effect of strain strength on the adsorption energy of Cu3 structure under strain engineering is studied. The strain of different strength has little effect on the adsorption energy and will not affect the performance of gas sensing. Cu3 modified MoSeTe is considered to be a perfect material for constructing ultra-high sensitivity nanosensors due to its excellent gas sensitivity, surface selectivity and strain selectivity.
{"title":"First-principles study on the gas sensing properties of Cu clusters (Cun, n = 1,2,3,4) modified Janus MoSeTe for lithium ion thermal runaway gas","authors":"Hongyan Ma , Chaowen Xue , Zhongzhou Dong","doi":"10.1016/j.flatc.2025.100974","DOIUrl":"10.1016/j.flatc.2025.100974","url":null,"abstract":"<div><div>Lithium-ion battery thermal runaway will seriously endanger both property safety and human life. In order to identify mishaps, We investigated the gas sensitivity of Janus MoSeTe to the gas produced during lithium-ion thermal runaway, and chose low-cost Cu to replace other precious metals, aiming to balance performance with the feasibility of practical application. The Cu cluster-modified MoSeTe monolayer film and its sensing properties for C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub> and CO were simulated by first-principles, and its electronic properties and sensing properties were studied. The results show that the introduction of Cu clusters improves the gas adsorption effect, especially the adsorption effect of Cu<sub>3</sub>-MoSeTe. When the temperature rises to 498 K, the gas molecules can be desorbed from the surface of the material in a very short time. Finally, the effect of strain strength on the adsorption energy of Cu<sub>3</sub> structure under strain engineering is studied. The strain of different strength has little effect on the adsorption energy and will not affect the performance of gas sensing. Cu<sub>3</sub> modified MoSeTe is considered to be a perfect material for constructing ultra-high sensitivity nanosensors due to its excellent gas sensitivity, surface selectivity and strain selectivity.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100974"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
MXene is a youngest member of two-dimensional (2D) materials community having controlled structure, unique composition and highly chemical active surface functionality. The layered structure of Mxene possesses high surface area, high porosity, high metallic order conductivity, flexibility, which offers them as a suitable and potential material for detection of environmental gases and analytes. In the present study, Ti₃C₂ MXene nanosheets were synthesized by selectively etching the Al layers from Ti₃AlC₂ MAX phases using hydrofluoric acid (HF) under prolonged stirring. The chemiresistive type sensor configuration was prepared, where synthesized Ti3C2 nanosheets were used as active layer to detect the hydrogen (H2) gas at room temperature. The prepared samples were irradiated by 10 keV N+ ion at three different flounces of 1×1015, 5× 1015 and 1× 1016 ions cm−2 using indigenously developed low energy ion beam table top accelerator. The comparative study have been done to analyse the impact of ion irradiation on skelton, surface changes, and H2 gas sensing of Ti3C2 MXene nanosheets after and before irradiation. It was observed that after irradiation, the sensor exhibited a higher and faster response, with the response magnitude increasing linearly with ion fluence. The maximum response value reached 2.1 for the sensor irradiated at ion fluence of 1×1016 ions cm−2, compared to a value of 1.37 for the pristine Ti3C2 MXene sensor. After irradiation the sensor show a faster response and recovery in comparison to that pristine MXene thin film sensor and optimized response and recovery time performance were found 98 s and 109 s, respectively for the sample irradiated at higher ion fulence (1×1016 ion cm−2). The findings demonstrate that the ion irradiation has a significant effect on the structural and morphological properties of MXene nanosheets, which in turn enhances their gas sensing performance and with increasing ion fluence, the sensor demonstrates good short as well as long term stability, exhibiting a consistent response pattern and faster response as well as recovery in comparison to pristine Ti3C2 MXene sensor. X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) were employed to investigate the surface morphology and microstructural properties of the fabricated MXene samples.
{"title":"Low energy N+ ion beam induced effect on structural and morphological properties of Ti3C2 MXene nanosheet towards enhanced hydrogen gas sensing applications","authors":"Nutan Sharma , Deepak Kumar , Arjun Kumawat , Indra Sulania , Raj Kumar , Satyapal Nehra","doi":"10.1016/j.flatc.2025.100986","DOIUrl":"10.1016/j.flatc.2025.100986","url":null,"abstract":"<div><div>MXene is a youngest member of two-dimensional (2D) materials community having controlled structure, unique composition and highly chemical active surface functionality. The layered structure of Mxene possesses high surface area, high porosity, high metallic order conductivity, flexibility, which offers them as a suitable and potential material for detection of environmental gases and analytes. In the present study, Ti₃C₂ MXene nanosheets were synthesized by selectively etching the Al layers from Ti₃AlC₂ MAX phases using hydrofluoric acid (HF) under prolonged stirring. The chemiresistive type sensor configuration was prepared, where synthesized Ti3C2 nanosheets were used as active layer to detect the hydrogen (H2) gas at room temperature. The prepared samples were irradiated by 10 keV N<sup>+</sup> ion at three different flounces of 1×10<sup>15</sup>, 5× 10<sup>15</sup> and 1× 10<sup>16</sup> ions cm<sup>−2</sup> using indigenously developed low energy ion beam table top accelerator. The comparative study have been done to analyse the impact of ion irradiation on skelton, surface changes, and H2 gas sensing of Ti3C2 MXene nanosheets after and before irradiation. It was observed that after irradiation, the sensor exhibited a higher and faster response, with the response magnitude increasing linearly with ion fluence. The maximum response value reached 2.1 for the sensor irradiated at ion fluence of 1×10<sup>16</sup> ions cm<sup>−2</sup>, compared to a value of 1.37 for the pristine Ti3C2 MXene sensor. After irradiation the sensor show a faster response and recovery in comparison to that pristine MXene thin film sensor and optimized response and recovery time performance were found 98 s and 109 s, respectively for the sample irradiated at higher ion fulence (1×10<sup>16</sup> ion cm<sup>−2</sup>). The findings demonstrate that the ion irradiation has a significant effect on the structural and morphological properties of MXene nanosheets, which in turn enhances their gas sensing performance and with increasing ion fluence, the sensor demonstrates good short as well as long term stability, exhibiting a consistent response pattern and faster response as well as recovery in comparison to pristine Ti3C2 MXene sensor. X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) were employed to investigate the surface morphology and microstructural properties of the fabricated MXene samples.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"55 ","pages":"Article 100986"},"PeriodicalIF":6.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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