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2D material-based smart sensors for efficient and non-invasive glucose monitoring 用于高效无创血糖监测的二维材料智能传感器。
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-19 DOI: 10.1016/j.mtphys.2026.102028
Sobia Nisar , Ghulam Dastgeer , Muhammad Wajid Zulfiqar , Hammad Ghazanfar , Muneeb Ahmad , Muhammad Rabeel , Aamir Rasheed , Muhammad Imran , Deok-kee Kim
Diabetes mellitus requires accurate and continuous glucose monitoring for early diagnosis, effective disease management, and prevention of severe complications. However, conventional glucose sensors often suffer from limited stability, frequent calibration, and invasive operation, which restrict their long-term and real-time use. In recent years, two-dimensional (2D) materials integrated into electrochemical, optical, and field-effect transistor (FET) platforms have emerged as promising alternatives due to their high surface area, tunable electronic properties, and excellent bio-interfacing capability. To address existing gaps in understanding and comparison, this review presents a systematic framework that categorizes glucose sensors according to both sensing mechanisms (electrochemical, optical, and FET-based) and application formats (invasive, non-invasive, and wearable). Beyond static classification, we analyze recent temporal trends in material selection, device architecture, and sensing performance, highlighting the evolution from graphene-based systems toward transition metal dichalcogenides (TMDCs) and MXene-enabled platforms for flexible and biofluid-compatible sensing. A critical comparison of enzyme immobilization and surface functionalization strategies is also provided to clarify their influence on sensitivity, stability, and reproducibility. Finally, key challenges related to long-term stability, selectivity, and device integration are discussed, and emerging directions are outlined to support the development of reliable, flexible, and high-performance glucose sensors for real-time and personalized healthcare.
糖尿病需要准确和连续的血糖监测,以便早期诊断、有效的疾病管理和预防严重并发症。然而,传统的葡萄糖传感器通常存在稳定性有限、校准频繁和侵入性操作的问题,这限制了它们的长期和实时使用。近年来,集成到电化学、光学和场效应晶体管(FET)平台中的二维(2D)材料由于其高表面积、可调谐电子特性和出色的生物界面能力而成为有前途的替代品。为了解决现有的理解和比较方面的差距,本文提出了一个系统的框架,根据传感机制(电化学、光学和基于fet的)和应用形式(侵入式、非侵入式和可穿戴式)对葡萄糖传感器进行分类。除了静态分类,我们分析了材料选择、器件架构和传感性能的最新趋势,强调了从基于石墨烯的系统向过渡金属二硫族化合物(TMDCs)和mxene支持的柔性和生物流体兼容传感平台的演变。对酶固定化和表面功能化策略进行了关键的比较,以阐明它们对灵敏度、稳定性和重复性的影响。最后,讨论了与长期稳定性、选择性和设备集成相关的关键挑战,并概述了新兴方向,以支持开发可靠、灵活和高性能的葡萄糖传感器,用于实时和个性化医疗保健。
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引用次数: 0
Optoelectronic logic gates and chaotic encryption optical communication enabled by dual-band optical response in a-Ga2O3/Cr2O3 heterostructures a-Ga2O3/Cr2O3异质结构中双带光响应实现光电逻辑门和混沌加密光通信
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-24 DOI: 10.1016/j.mtphys.2026.102032
Quancai Yue , Lijuan Ye , Lai Yuan, Guoping Qin, Di Pang, Yan Tang, Honglin Li, Hong Zhang, Wanjun Li
Self-powered bipolar photodetectors (PDs) have garnered significant attention for their potential in optoelectronic logic gates (OELGs) and secure optical communication systems, owing to their extremely low power consumption and cost-effectiveness. However, conventional unipolar PDs are constrained by functional rigidity and their reliance on passive decoding circuits. In this study, a self-powered bipolar photoelectrochemical detector (PEC-PD) is presented with a wavelength-dependent photoresponse in electrolytes, based on an amorphous gallium oxide/chromium oxide (a-Ga2O3/Cr2O3) p–n heterojunction. This distinctive behavior arises from variations in the competitive dynamics between interfacial redox reactions and photogenerated carrier transport at the semiconductor/electrolyte interface under short-wave ultraviolet (UV-C) and long-wave ultraviolet (UV-A) irradiation. The device exhibits a positive photocurrent response time of 82.1/91.2 ms under 254 nm illumination and a negative photocurrent response time of 9.1/13.6 ms under 380 nm without an external power supply. Utilizing this tunable photoresponse, five fundamental Boolean logic operations—“OR”, “AND”, “NOR”, “NOT”, and “NAND”—are demonstrated by tailoring the illumination at specific wavelengths. Furthermore, the distinct bipolar photocurrent behaviors enable encrypted optical communication within a single photoelectrode architecture. This study advances the understanding of carrier dynamics manipulation and provides a solid foundation for the development of multi-functional OELGs and secure optical communication systems.
由于其极低的功耗和成本效益,自供电双极光电探测器(pd)因其在光电逻辑门(OELGs)和安全光通信系统中的潜力而受到广泛关注。然而,传统的单极pd受到功能刚性和对无源解码电路的依赖的限制。在这项研究中,一种基于非晶氧化镓/氧化铬(a- ga2o3 /Cr2O3) p-n异质结的自供电双极光电电化学探测器(PEC-PD)在电解质中具有波长依赖的光响应。这种独特的行为源于在短波紫外线(UV-C)和长波紫外线(UV-A)照射下半导体/电解质界面氧化还原反应和光产生的载流子输运之间竞争动力学的变化。该器件在254 nm光照下的正光电流响应时间为82.1/91.2 ms,在没有外部电源的情况下,在380 nm光照下的负光电流响应时间为9.1/13.6 ms。利用这种可调谐的光响应,五种基本的布尔逻辑运算-“或”,“与”,“非”,“非”和“NAND”-通过剪裁特定波长的照明来演示。此外,独特的双极光电流行为使单个光电极结构内的加密光通信成为可能。该研究促进了对载流子动力学操纵的理解,为开发多功能oelg和安全光通信系统提供了坚实的基础。
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引用次数: 0
Designing a hybrid α/β-Ga2O3 polymorph heterostructure from strain-relaxed phase transition for high-voltage power diodes 基于应变松弛相变的高压功率二极管α/β-Ga2O3杂化异质结构设计
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-07 DOI: 10.1016/j.mtphys.2026.102010
Kaisen Liu , Songhao Wu , Shulin Hu , Dongyang Han , Li Chen , Gaofeng Deng , Shen Hu , Li Ji , Ping Cui , Jichun Ye , Wenrui Zhang
Ultrawide bandgap (UWBG) gallium oxide (Ga2O3) featuring several polymorphs holds great potential for high-power electronics and solar-blind optoelectronics. Designing electronic devices based on hybrid Ga2O3 polymorph structures appears highly attractive, but it meets persistent obstacles from epitaxy challenges and dopant activation problems. This study reports a 3 kV-class lateral Schottky barrier diode (SBD) based on a unique heteroepitaxial α/β-Ga2O3 heterostructure composed of conductive β-Ga2O3 domains embedded in an insulating α-Ga2O3 matrix. The α/β-Ga2O3 heterostructure is constructed from a strain-relaxed α-to-β Ga2O3 phase transition that strongly depends on the substrate orientation and film thickness. The formation of the β-Ga2O3 phase presents a minor impact on the crystallinity of the α-Ga2O3 matrix and exhibits more readily dopant activation during the sputtering growth. The lateral SBD based on this hybrid α/β-Ga2O3 heterostructure combines the benefits of efficient carrier transport in β-Ga2O3 and the superior breakdown field in α-Ga2O3, thus enabling a decent rectifying behavior and a 3 kV breakdown voltage two times larger than the single-phase β-Ga2O3 diode. This study provides critical insights into the phase-design strategy for developing advanced UWBG electronic devices.
超宽带隙(UWBG)氧化镓(Ga2O3)具有多种多晶型,在大功率电子和太阳盲光电子领域具有巨大的潜力。设计基于杂化Ga2O3多晶结构的电子器件具有很高的吸引力,但它遇到了外延挑战和掺杂剂激活问题的持续障碍。本研究报道了一种基于α/β-Ga2O3异质结构的3 kv级横向肖特基势垒二极管(SBD),该异质结构由导电β-Ga2O3畴嵌入绝缘α- ga2o3基体组成。α/β-Ga2O3异质结构是由应变松弛的α -β Ga2O3相变形成的,该相变强烈依赖于衬底取向和薄膜厚度。β-Ga2O3相的形成对α-Ga2O3基体的结晶度影响较小,在溅射生长过程中更容易发生掺杂活化。基于α/β-Ga2O3杂化异质结构的横向SBD结合了β-Ga2O3高效载流子输运和α- ga2o3优越击穿场的优点,从而实现了良好的整流行为和3 kV击穿电压,击穿电压是单相β-Ga2O3二极管的两倍。该研究为开发先进的UWBG电子器件的相位设计策略提供了重要的见解。
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引用次数: 0
Structural isomer engineering to create novel high TC: Predicting the dynamic donor-skeleton coupling mechanism of superconducting BeC4B4 结构异构体工程创造新的高TC:预测超导BeC4B4的动态供体-骨架耦合机制
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-13 DOI: 10.1016/j.mtphys.2026.102019
Zhi-Yuan Qiu , Zheng-Tang Liu , Qi-Jun Liu
Exploring new types of high-temperature superconductors has always been a central topic in condensed matter physics and materials science. This study breaks through the traditional element substitution strategy and takes boron-carbon compound MB4C4 as the parent structure, innovatively proposing a new material design paradigm of "structural isomer engineering (SIE)". Through first-principles calculations, it systematically studies the structural isomers MC4B4 formed after the positions of B and C atoms are swapped. We conducted a high-throughput screening of 59 compounds and found that only SiC4B4 and BeC4B4 can maintain kinetic stability at normal pressure. SiC4B4 is an electron semiconductor similar to diamond, while BeC4B4 is predicted to be a new type of high-temperature superconductor with a superconducting transition temperature (TC) of up to 87.52 K. Particularly noteworthy is that its TC exhibits remarkable robustness compared to the original BeB4C4 (∼76–83 K). The analysis of the electronic structure reveals that the difference in physical properties is attributed to the degree of electron filling in the framework. The in-depth microscopic mechanism study indicates that the high-temperature superconductivity of BeC4B4 stems from an unprecedented "dynamic donor-skeleton framework coupling" mechanism. The strong electron-phonon coupling (EPC) (λ = 1.76) is mainly contributed by the high-frequency collective vibration mode driven by the light Be2+ ions, which efficiently couples with the delocalized electrons of the electron-deficient B-C framework. Based on this, we constructed a two-dimensional design descriptor centered on "donor-skeleton coupling degree (ΓX)" and "electron filling degree (Ntot)", successfully explaining the superconducting trend of MB4C4 and its isomer systems, and providing a universal blueprint for systematically searching for new high-temperature superconductors driven by dynamic ionic coupling in three-dimensional rigid covalent frameworks.
探索新型高温超导体一直是凝聚态物理和材料科学的中心课题。本研究突破传统的元素取代策略,以硼碳化合物MB4C4为母体结构,创新性地提出了“结构异构体工程”(structural isomer engineering, SIE)的新型材料设计范式。通过第一性原理计算,系统地研究了B、C原子交换位置后形成的结构异构体MC4B4。我们对59种化合物进行了高通量筛选,发现只有SiC4B4和BeC4B4能在常压下保持动力学稳定性。SiC4B4是一种类似金刚石的电子半导体,而BeC4B4被预测为一种新型的高温超导体,其超导转变温度(TC)可达87.52 K。特别值得注意的是,与原来的BeB4C4 (~ 76-83 K)相比,它的TC表现出显著的鲁棒性。对电子结构的分析表明,其物理性质的差异是由骨架中电子填充的程度决定的。深入的微观机理研究表明,BeC4B4的高温超导性源于一种前所未有的“动态供体-骨架框架耦合”机制。强电子-声子耦合(EPC)(= 1.76)主要是由光Be2+离子驱动的高频集体振动模式贡献的,该模式与缺电子的B-C骨架的离域电子有效耦合。在此基础上,构建了以“供体-骨架耦合度”和“电子填充度(Ntot)”为中心的二维设计描述符,成功解释了MB4C4及其异构体体系的超导趋势,为在三维刚性共价框架中系统地寻找由动态离子耦合驱动的新型高温超导体提供了通用蓝图。
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引用次数: 0
Defect formation energy of impurities in 2D materials: How does data engineering shape machine learning model selection? 二维材料中杂质的缺陷形成能量:数据工程如何塑造机器学习模型选择?
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-13 DOI: 10.1016/j.mtphys.2025.102006
A. El Alouani, M. Al Khalfioui, A. Michon, S. Vézian, P. Boucaud, M.T. Dau
Regressive Machine learning (ML) has emerged as an alternative method for theoretically evaluating materials properties. Most of ML-based study of materials properties including dataset handling, feature spaces, transformers and estimators have been reported without questioning the ML foundation of these components and their interactions with the outcomes because of the availability of homogeneous datasets, standardized training conditions and technical implementation challenges. In this paper, a database of defect impurities in 2D materials was used to assess the impact of ML workflow’s components on the training-inference process. By investigating descriptor engineering (vectorized matrix properties) and model algorithms (statistical tree-based and artificial neural network - ANN models) on two sub-datasets derived from the database (interstitial-int and adsorbate-ads impurities), we report a comprehensive study of the ML-based prediction of the energy formation of the impurities in 2D materials. Quantitatively, for the statistical models, the training errors lower than 1.4 eV and 1.1 eV were found thanks to the descriptor engineering for the int and the ads datasets, respectively. Regarding the ANN models, these values are 2.1 eV and 1.3 eV. The prediction errors on the unseen data (test sets) were found lower than the ones obtained without descriptor engineering for all models. However, the overfitting effect remains visible but less pronounced for the ads dataset than for the int dataset. This finding reveals the impact of the dataset characteristics on the performance of the ML ecosystem involving data engineering and model algorithms. Beyond the search of best performances in regressive ML prediction of 2D materials properties, our work demonstrates a full-scale study of the ML process starting from the data engineering to model evaluation and selection, allowing to benchmark the criteria for further ML assessment in terms of training, models and prediction. Our results could be reference for further works in ML-led prediction physics of materials science.
回归机器学习(ML)已经成为一种从理论上评估材料特性的替代方法。大多数基于机器学习的材料特性研究,包括数据集处理、特征空间、变压器和估计器,都是在没有质疑这些组件的机器学习基础及其与结果的相互作用的情况下进行的,因为同质数据集的可用性、标准化的训练条件和技术实现的挑战。本文利用二维材料中的缺陷杂质数据库来评估机器学习工作流的组件对训练-推理过程的影响。通过研究描述子工程(矢量化矩阵性质)和模型算法(基于统计树和人工神经网络- ANN模型),我们报告了基于ml的二维材料中杂质能量形成预测的全面研究。定量地,对于统计模型,由于对int和ads数据集的描述符工程,分别发现了低于1.4 eV和1.1 eV的训练误差。对于人工神经网络模型,这些值分别为2.1 eV和1.3 eV。发现所有模型在未见数据(测试集)上的预测误差低于未经描述符工程的预测误差。然而,与int数据集相比,广告数据集的过拟合效应仍然明显,但不那么明显。这一发现揭示了数据集特征对涉及数据工程和模型算法的机器学习生态系统性能的影响。除了在二维材料属性的回归机器学习预测中寻找最佳性能之外,我们的工作展示了从数据工程到模型评估和选择的机器学习过程的全面研究,允许在训练,模型和预测方面对进一步的机器学习评估标准进行基准测试。我们的研究结果可为进一步开展机器学习主导的材料科学预测物理工作提供参考。
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引用次数: 0
Reversible thermal stiffening in polymers: A mini review 聚合物的可逆热硬化:综述
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-02-04 DOI: 10.1016/j.mtphys.2026.102042
Di Wu , Shuyue He , Wenbo Liu , Jason Y. Fang , Yue Wang
Conventional polymers lose mechanical properties at elevated temperatures, driving interest in polymers that show reversible heat-triggered stiffening. This review focuses on summarizing recent advances in smart polymer systems that exhibit reversible thermal stiffening, an unconventional property, where mechanical strength increases upon heating. Triggered temperature, stiffening factor, and response time are the three parameters for characterizing this behavior. We observed two primary material classes: polymer gels and solvent-free polymer melts, examining their design strategies, preparation methods, and underlying mechanisms. In gel systems, thermal stiffening is predominantly achieved upon lower critical solution temperature (LCST) polymer in solutions, while solvent-free polymer melts demonstrate more diverse and system-specific mechanisms. Although the material designs are distinguished, the reported thermal stiffening mechanisms can be summarized as reversible thermally triggered continuous polymer phases separation, denser polymer network, self-assembly polymer network, and particle network. To our knowledge, this article offers a comprehensive overview discussing various strategies for realizing thermal stiffening behavior in polymers. It also provides guidance for future developments in this emerging field of temperature-responsive smart polymer materials with self-enhanced performance capabilities.
传统聚合物在高温下会失去机械性能,这促使人们对具有可逆热致硬化特性的聚合物产生兴趣。这篇综述的重点是总结智能聚合物系统的最新进展,这些系统表现出可逆热硬化,这是一种非常规的特性,在加热时机械强度会增加。触发温度、强化系数和响应时间是表征这种行为的三个参数。我们观察了两种主要的材料类别:聚合物凝胶和无溶剂聚合物熔体,研究了它们的设计策略、制备方法和潜在的机制。在凝胶体系中,热硬化主要是在较低临界溶液温度(LCST)聚合物溶液中实现的,而无溶剂聚合物熔体则表现出更多样化和系统特异性的机制。虽然材料的设计是不同的,但报道的热强化机制可以概括为可逆的热触发连续聚合物相分离,更密集的聚合物网络,自组装聚合物网络和颗粒网络。据我们所知,这篇文章提供了一个全面的概述,讨论了实现聚合物热硬化行为的各种策略。它还为具有自我增强性能的温度响应智能聚合物材料这一新兴领域的未来发展提供了指导。
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引用次数: 0
Pressure and composition tuning of structural and electronic properties of the ternary chalcohalide Pb4SeBr6 三元乙醇化物Pb4SeBr6结构和电子性能的压力和组成调谐
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-30 DOI: 10.1016/j.mtphys.2026.102036
Junhui Liang , Ying Sun , Wenbo Qiu , Shuangjiang Du , Xinglong Deng , Weizhao Cai
Chalcohalides, a class of mixed-anion semiconductors featuring both chalcogenide and halide atoms, exhibit rich structural diversity and functional properties such as strong nonlinear optical responses and ferroelectricity. Although high-pressure studies have revealed dramatic electronic transformations, including metallization and superconductivity in several chalcohalides, Pb-based systems remain largely unexplored. Here, we combine high-pressure experiments with targeted chemical substitution to investigate the structural and electronic evolution of the ternary chalcohalide Pb4SeBr6. We show that both physical compression and Te substitution provide effective routes to electronic-structure tuning. The derivatives Pb4Se1-xTexBr6 (x = 0.05 and 0.18) exhibit bandgap reductions of 5.3% and 8.3%, respectively, corresponding to the effect of applying ∼5.6 GPa and ∼8.6 GPa of external pressure to the parent compound. In the parent compound, compression induces a substantial redshift of the absorption edge, narrowing the bandgap by ∼64.9% at 25.2 GPa. At ∼20.0 GPa, Pb4SeBr6 undergoes a first-order phase transition with the noncentrosymmetric structure retained, whereas the Te substitution (x = 0.18) produces a modest upward shift of the transition pressure to ∼22 GPa. Combined high-pressure electrical transport measurements and first-principles calculations further predict a semiconductor-to-metal transition near 90 GPa. These results demonstrate that synergistically applying physical pressure and chemical substitution provides a robust strategy for engineering electronic properties in chalcohalides, offering guidance for designing next-generation functional mixed-anion materials.
硫卤化物(Chalcohalides)是一类同时具有硫系原子和卤化物原子的混合阴离子半导体,具有丰富的结构多样性和强大的非线性光学响应和铁电性等功能特性。尽管高压研究已经揭示了剧烈的电子转变,包括几种硫化物的金属化和超导性,但基于铅的系统在很大程度上仍未被探索。在这里,我们结合高压实验和靶向化学取代来研究三元乙醇化物Pb4SeBr6的结构和电子演化。我们发现物理压缩和Te取代都为电子结构调谐提供了有效的途径。衍生物Pb4Se1-xTexBr6 (x = 0.05和0.18)分别表现出5.3%和8.3%的带隙减小,对应于对母体化合物施加~ 5.6 GPa和~ 8.6 GPa的外部压力的影响。在母体化合物中,压缩引起吸收边的大量红移,在25.2 GPa时将带隙缩小了约64.9%。在~ 20.0 GPa时,Pb4SeBr6经历了一阶相变,保留了非中心对称结构,而Te取代(x = 0.18)使转变压力适度上升到~ 22 GPa。结合高压电输运测量和第一性原理计算,进一步预测了半导体到金属的转变接近90 GPa。这些结果表明,协同施加物理压力和化学替代为设计下一代功能混合阴离子材料提供了一种强大的策略。
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引用次数: 0
Accelerated discovery of MM′XT2 MXenes for catalysis, electronics, and energy storage using supervised machine learning 使用监督式机器学习加速发现用于催化、电子和能量存储的MM 'XT2 MXenes
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-15 DOI: 10.1016/j.mtphys.2026.102022
Umair Haider , Gul Rahman , Imran Shakir , M.S. Al-Buriahi , Norah Alomayrah , Imen Kebaili
We implement a reliable and generalizable multistep workflow that leverages supervised machine learning algorithms to construct accurate, data-driven models for predicting the work function (WF) of 4000 MMXT2-type MXenes. Among the tested models, the random forest regressor demonstrates excellent performance, achieving a mean absolute error of 0.03 eV on the training set and 0.09 eV on the test set. Remarkably, through recursive feature elimination and hyperparameter tuning, the model attains even higher accuracy with only ten key descriptors, reducing the test MAE to 0.02 eV. The optimized model is employed to predict the properties of 150 unexplored MXenes for applications in catalysis (86 MXenes), electronics (38 MXenes), and energy storage (26 MXenes). The low-WF energy-storage candidates are dominated by nitride- and halide-terminated species, often incorporating early transition metals or rare-earth elements such as Y, Sc, and Hf. The intermediate-WF window contains compositions with balanced metallic and semiconducting features, such as TiZrNCl2, VMoNCl2, and TiScCF2. The high-WF catalytic group is characterized by carbide-, oxide-, and chalcogen-terminated MXenes enriched in Mo, Zr, Hf, Ti, and Cr, e.g., MnNbCS2, CrTiCCl2, and ZrMoCCl2. These predictions provide a robust starting point for experimental validation, supporting both multifunctional design and application-specific optimization of MXenes.
我们实现了一个可靠且可推广的多步骤工作流程,利用监督机器学习算法构建准确的数据驱动模型,用于预测4000 MM ' xt22型MXenes的工作函数(WF)。在测试模型中,随机森林回归器表现出优异的性能,在训练集上的平均绝对误差为0.03 eV,在测试集上的平均绝对误差为0.09 eV。值得注意的是,通过递归特征消除和超参数调优,该模型仅使用10个关键描述符就获得了更高的精度,将测试MAE降低到0.02 eV。利用优化后的模型预测了150个未开发的MXenes在催化(86个MXenes)、电子(38个MXenes)和储能(26个MXenes)方面的性能。低wf储能候选材料主要是氮化物和卤化物终止的材料,通常包含早期过渡金属或稀土元素,如Y、Sc和Hf。中间wf窗口包含具有平衡金属和半导体特征的组合物,如TiZrNCl2TiZrNCl2, VMoNCl2VMoNCl2和TiScCF2TiScCF2。高wf催化基团的特征是由富含Mo, Zr, Hf, Ti和Cr的碳化物,氧化物和硫端MXenes组成,例如MnNbCS2MnNbCS2, CrTiCCl2CrTiCCl2和ZrMoCCl2ZrMoCCl2。这些预测为实验验证提供了一个坚实的起点,支持MXenes的多功能设计和特定应用的优化。
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引用次数: 0
Phase transitions, dielectric response and lattice dynamics of dimethylammonium mixed lead halide perovskites 二甲基铵混合卤化铅钙钛矿的相变、介电响应和晶格动力学
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-24 DOI: 10.1016/j.mtphys.2026.102024
Furqanul Hassan Naqvi , Syed Bilal Junaid , Jae-Hyeon Ko , Hyun Jung Kim , Hyoungjeen Jeen , Wonhyuk Shon , Seongsu Lee , Seong Heon Kim , Yeong Uk Choi , Jong Hoon Jung
Hybrid organic–inorganic perovskites exhibit rich structural dynamics that govern their stability and optoelectronic performance. Here we map the temperature-composition phase behavior of dimethylammonium lead mixed halides, DMAPbBr3-xClx with x = 0, 0.5, 1.5, 2, 2.5 and 3, by combining temperature-dependent powder X-ray diffraction, Raman and Brillouin spectroscopy, dielectric spectroscopy and differential scanning calorimetry. All compositions undergo a first-order transition between an orthorhombic (P212121) low-temperature phase and a hexagonal (P63/mmc) high-temperature phase. The transition temperature increases monotonically with Cl content at 251, 256, 265, 283, 306, and 318 K for x = 0, 0.5, 1.5, 2, 2.5, and 3, respectively. Distinct experimental signatures include: (i) abrupt hardening/softening anomalies of low-frequency Raman modes (down to 10 cm−1) associated with octahedral twists and Pb–X stretching; (ii) softening of the longitudinal acoustic phonon mode and a discontinuous jump at transition temperatures in the Brillouin spectra, evidencing elastic modulus renormalization; (iii) step-like increases in the real part of the dielectric permittivity (ε1), reflecting increased DMA reorientational polarizability and (iv) sharp DSC endotherms that quantify latent heat and confirm the first-order character. We integrate these datasets to develop a temperature–composition phase diagram for DMAPbBr3-xClx and clarify how halide substitution stiffens the lattice and strengthens hydrogen-bond network to tune the transition temperature. The results provide mechanistic insight into cation–framework coupling in DMA-based perovskites and valuable insights for optimizing their structural properties to enhance device performance.
杂化有机-无机钙钛矿表现出丰富的结构动力学,这决定了它们的稳定性和光电性能。本文通过结合温度相关的粉末x射线衍射、拉曼和布里渊光谱、介电光谱和差示扫描量热法,绘制了x = 0、0.5、1.5、2、2.5和3的二甲基铵铅混合卤化物DMAPbBr3-xClx的温度-组成相行为。所有化合物都经历了正交(P212121)低温相和六方(P63/mmc)高温相之间的一阶转变。当x分别为0、0.5、1.5、2、2.5和3时,在251、256、265、283、306和318 K时,转变温度随Cl含量的增加而单调升高。不同的实验特征包括:(i)与八面体扭曲和Pb-X拉伸相关的低频拉曼模式(低至10 cm−1)的突然硬化/软化异常;(ii)纵向声子模式的软化和布里渊光谱在转变温度处的不连续跳变,证明弹性模量重整化;(iii)介电常数实部(ε1)呈阶梯状增加,反映了DMA重定向极化率的增加;(iv)明显的DSC恒温曲线量化了潜热并证实了一阶特征。我们整合这些数据集来开发DMAPbBr3-xClx的温度-组成相图,并阐明卤化物取代如何使晶格硬化并加强氢键网络以调整转变温度。研究结果为dma钙钛矿中的阳离子-框架耦合提供了机理见解,并为优化其结构特性以提高器件性能提供了有价值的见解。
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引用次数: 0
A low-emissivity thermochromic coating for year-round window efficiency 一种全年窗效的低发射率热致变色涂层
IF 9.7 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2026-01-31 DOI: 10.1016/j.mtphys.2026.102037
Lin Tian , Haibo Xu , Zengyao Li , Xinpeng Zhao
Windows are among the weakest components of building envelopes, accounting for up to 50% of total energy loss from buildings. Conventional solar control coatings, such as silver-based low-emissivity (low-E) films, demonstrate solar spectral selectivity, effectively reducing solar heat gain in summer by blocking near-infrared radiation. However, their static optical properties also block desirable solar heat gain in winter, thereby restricting year‐round energy efficiency. Herein, we propose an IHO/MgF2/VO2/MgF2/IHO/MgF2 multilayer coating that provides dynamic solar modulation, high luminous transparency, and low mid-infrared (MIR) emissivity simultaneously. This structure integrates thermochromic VO2 for dynamic near-infrared (NIR) switching with hydrogen-doped indium oxide (IHO) as a transparent low-E layer, while anti-reflective MgF2 layers maximize visible comfort. To ensure high solar heat modulation ability while balancing luminous transmission and radiative heat loss (i.e., MIR emissivity), a genetic-algorithms-coupled transfer-matrix method was employed to optimize material selection and layer thickness. The optimized design achieves a solar heat gain modulation ability of 7% and a U-value of ∼1.78 W/(m2·K) while maintaining a luminous transmittance of ∼60% in double-glazed windows, representing a 250% improvement in modulation capability compared to single-layer VO2 coatings (2%) and a 33% enhancement in visible transmission compared to bare VO2 films (45%). Whole-building energy analysis indicates that applying this coating to medium office buildings reduces energy consumption by 21.8% compared to conventional double-glazed windows and 8.4% compared to low-E windows. This work provides a promising solution for next-generation smart windows that effectively balance solar heat gain with thermal insulation, offering significant potential for reducing global building energy consumption while maintaining occupant visual comfort.
窗户是建筑围护结构中最薄弱的部分之一,占建筑总能量损失的50%。传统的太阳控制涂层,如银基低发射率(low-E)薄膜,展示了太阳光谱选择性,通过阻挡近红外辐射有效地减少了夏季的太阳热增益。然而,它们的静态光学特性也会在冬季阻碍理想的太阳能热增益,从而限制全年的能源效率。在此,我们提出了一种IHO/MgF2/VO2/MgF2/IHO/MgF2多层涂层,同时提供动态太阳调制,高发光透明度和低中红外(MIR)发射率。该结构集成了用于动态近红外(NIR)切换的热致变色VO2和氢掺杂氧化铟(IHO)作为透明的低e层,而抗反射MgF2层则最大限度地提高了可见舒适性。为了保证高的太阳热调制能力,同时平衡发光传输和辐射热损失(即MIR发射率),采用遗传算法耦合传递矩阵方法对材料选择和层厚进行优化。优化后的设计实现了7%的太阳热增益调制能力和~ 1.78 W/(m2·K)的u值,同时在双层玻璃窗中保持了~ 60%的透光率,与单层VO2涂层(2%)相比,调制能力提高了250%,与裸VO2膜(45%)相比,可见光透射率提高了33%。整体建筑能源分析表明,与传统双层玻璃窗相比,将这种涂层应用于中型办公大楼可减少21.8%的能源消耗,与低能耗窗户相比可减少8.4%的能源消耗。这项工作为下一代智能窗户提供了一个有前途的解决方案,它有效地平衡了太阳能的热量增益和隔热,在保持居住者视觉舒适的同时,为减少全球建筑能耗提供了巨大的潜力。
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Materials Today Physics
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