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High-performance Self-powered NiO/Ga2O3 Heterojunction Solar-Blind Photodetector Driven by a Strong Built-in Electric Field. 内置强电场驱动的高性能自供电NiO/Ga2O3异质结日盲光电探测器。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-13 DOI: 10.1088/1361-6528/ae3768
Hao Chen, Dazheng Chen, Dinghe Liu, Liru Zeng, Xiaoli Lu, Chunfu Zhang

The self-powered solar-blind photodetector offers irreplaceable advantages for applications such as wearable electronics and ultra-low power systems, but their performance is often limited due to the absence of an external bias. In this work, we demonstrate a highperformance self-powered photodetectors based on a well-designed NiO/Ga₂O₃ p-i-n heterostructure that requires no complex pre-treatment methods. The photodetector exhibits a high photo-to-dark current ratio of 378, a high responsivity of 137 mA/W, and fast response times of 27 ms/650 ms. Furthermore, we address the common lack of discussion on the physical origin of self-powered behaviour in other studies. The analysis of the p⁺-n⁻ one-sided abrupt junction, based on repeatable capacitance-voltage characterization, confirmed the presence of a strong built-in electric field with a calculated maximum field strength of 136 kV/cm. It is the fundamental driving force for the photodetector's excellent self-powered performance.

自供电的太阳盲光电探测器为可穿戴电子产品和超低功耗系统等应用提供了不可替代的优势,但由于缺乏外部偏压,它们的性能往往受到限制。在这项工作中,我们展示了一种基于精心设计的NiO/Ga₂O₃p-i-n异质结构的高性能自供电光电探测器,不需要复杂的预处理方法。该光电探测器具有378的高光暗电流比,137 mA/W的高响应率和27 ms/650 ms的快速响应时间。此外,我们解决了在其他研究中普遍缺乏对自动力行为的物理起源的讨论。基于可重复的电容-电压特性,对p⁺-n⁻单边突变结的分析证实了一个强大的内置电场的存在,计算出的最大场强为136 kV/cm。这是光电探测器具有优异自供电性能的根本动力。
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引用次数: 0
Machine learning for layer number identification of black phosphorus based on Raman spectra. 基于拉曼光谱的黑磷层数识别机器学习。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-13 DOI: 10.1088/1361-6528/ae3322
Xingshuo Feng, Wei Chen, Zongyu Huang, Jun Li, Xiang Qi

Black phosphorus (BP) is a novel two-dimensional (2D) material with tunable electronic and optical properties. Thickness is a pivotal parameter in defining the electronic, optical, and thermal properties of 2D crystals. Determining the thickness of a material is crucial to studying its properties. However, conventional characterization methods for the directly determination of thick layers of BP are complex and inefficient. In this paper, we propose a machine learning (ML)-based method that can efficiently and accurately determine the layer number of BP. The features of the three characteristic peaks (Ag1,B2g, andAg2) were extracted from the Raman spectra, including peak position, intensity, full width at half maximum, and integrated intensity. Subsequently, we found that the intensity ratio of the substrate (Si) peak to the Raman mode is crucial to predicting the number of layers by feature importance analysis. This study makes a key contribution by presenting, for the first time, a comparative analysis of multiple ML algorithms for identifying the layer number of BP. Furthermore, it identifies a specific set of discriminative features tailored for BP's Raman spectra. Finally, by synergistically augmenting the dataset and refining the model architecture, we effectively mitigated the performance limitations imposed by the small dataset. The performance of the model is evaluated based onR2, mean square error, and mean absolute error, where theR2of all algorithms is not less than 0.9. ML models can accurately predict the number of layers of BP material. ML algorithms can automatically learn from the data and optimize the algorithm to improve the efficiency and accuracy of the model. This not only reduces the analysis burden on researchers but also promotes the in-depth application of artificial intelligence in 2D material characterization.

黑磷(BP)是一种新型的二维(2D)材料,具有可调谐的电子和光学特性。厚度是定义二维晶体的电子、光学和热性能的关键参数。确定材料的厚度对研究其性能至关重要。然而,传统的直接测定BP厚层的表征方法既复杂又低效。在本文中,我们提出了一种基于机器学习的方法,可以高效准确地确定BP的层数。从实验cha中提取了三个特征峰(A1g、B2g和A2g)的特征,包括峰位置、强度、半最大值全宽度和综合强度。随后,我们发现衬底(Si)峰与拉曼模式的强度比对于通过特征重要性分析预测层数至关重要。通过协同增强数据集和改进模型架构,我们有效地缓解了小数据集带来的性能限制。基于R2、均方误差(MSE)和平均绝对误差(MAE)对模型的性能进行评价,其中所有算法的R2均不小于0.9。机器学习模型可以准确预测黑磷材料的层数。机器学习算法可以自动从数据中学习并优化算法,以提高模型的效率和准确性。这不仅减轻了研究人员的分析负担,也促进了人工智能在二维材料表征中的深入应用。
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引用次数: 0
Research progress and challenges of low-dimensional telluriumbased photodetectors. 低维碲基光电探测器的研究进展与挑战。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-12 DOI: 10.1088/1361-6528/ae36b1
Xuemei Lu, Yulong Hao, Shiwei Zhang, Aolin Peng, Jie Zhou, Yanling Wang, Guolin Hao

Tellurium (Te), a typical p-type elemental semiconductor, exhibits exceptional properties including environmental stability, high carrier mobility, and superior optical responsiveness, demonstrating significant application potential in next-generation optoelectronic devices. This review provides a systematic overview of the crystal structures and optoelectronic properties of Te, along with the research progress in the field of Te-based photodetectors. Firstly, the crystal structures and band characteristics of Te are elucidated, with its optical and electrical properties analyzed in depth to lay a theoretical foundation for subsequent research. On this basis, the photoelectric performance and operating mechanisms of photodetectors based on individual Te nanomaterials are explored, encompassing one-dimensional (1D) Te nanowires, nanoribbons, nanocoils, and two-dimensional (2D) Te nanosheets and nanofilms. Furthermore, the structural designs and application potential of Te nanomaterial heterostructure photodetectors based on different band alignment types are elaborated in detail. Finally, the current bottlenecks encountered by Te-based materials in the field of photoelectric detection are synthesized, and perspectives on future researchdirections within this field are delineated. We believe that that frontier explorations of Te-based materials will yield significant breakthroughs, and such research will offer highly valuable industrial references for the commercialization of nanodevices.

碲(Te)是一种典型的p型元素半导体,具有环境稳定性、高载流子迁移率和优异的光学响应性等特性,在下一代光电器件中具有重要的应用潜力。本文综述了碲的晶体结构、光电特性以及碲基光电探测器领域的研究进展。首先阐明Te的晶体结构和能带特性,并对其光学和电学性质进行深入分析,为后续研究奠定理论基础。在此基础上,探索了基于单个Te纳米材料的光电探测器的光电性能和工作机制,包括一维(1D) Te纳米线、纳米带、纳米线圈以及二维(2D) Te纳米片和纳米膜。此外,还详细阐述了基于不同带向类型的碲纳米异质结构光电探测器的结构设计和应用潜力。最后,综合了目前碲基材料在光电探测领域遇到的瓶颈,并对该领域未来的研究方向进行了展望。我们相信,te基材料的前沿探索将产生重大突破,这些研究将为纳米器件的商业化提供极有价值的工业参考。
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引用次数: 0
Replication of x-ray blazed gratings by nano-inscribing. 用纳米刻字复制x射线发光光栅。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-12 DOI: 10.1088/1361-6528/ae36b3
Sooyeon Park, Fabrizio Riminucci, Dmitriy L Voronov, Howard A Padmore

A nano-inscribing technique was tested as a method of cost-effective replication of blazed diffraction gratings for x-rays. A saw-tooth mold for the nano-inscribing was fabricated by a double-replication process from a master blazed grating. The nano-inscribing was performed using a UV-curable resist of low viscosity to provide a small thickness of the resist replicas, required for a following transfer process. The nano-inscribing process was optimized to minimize surface relaxation and preserve the saw-tooth shape of the grooves, required for high diffraction efficiency. The quality of the replica gratings was evaluated via diffraction efficiency simulations. The simulations demonstrated that near theoretical efficiency can be achieved for the x-ray gratings made by the nano-inscribing approach.

一种纳米刻字技术作为一种经济有效地复制x射线衍射光栅的方法进行了测试。采用双复制法制备了锯齿形纳米刻字模。使用低粘度的紫外光固化抗蚀剂进行纳米刻字,以提供后续转移过程所需的小厚度抗蚀剂复制品。优化了纳米刻字工艺,最大限度地减少了表面松弛,并保持了高衍射效率所需的凹槽锯齿形状。通过衍射效率模拟评价了复制光栅的质量。仿真结果表明,采用纳米刻字方法制作的x射线光栅可以达到接近理论的效率。
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引用次数: 0
A first-principles study of the reactivity and layer-dependent properties of phosphorene. 磷烯的反应性和层依赖性质的第一性原理研究。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-12 DOI: 10.1088/1361-6528/ae2f67
Saba Abdul Shakoor, Michael Nolan

Phosphorene exhibits promising tribological application due to its layered structure that imparts intrinsic lubricating properties. Understanding the mechanisms by which oxygen and other ambient species modify phosphorene remains a key challenge, with the impact of the layer thickness and point defects still unknown. Despite its promise as a solid-state lubricant, detailed nanoscale understanding of layer-dependent defect formation, surface reactivity, and potential degradation is still limited. In particular, the possible multilayer-dependent degradation behaviour of phosphorene in the presence of common environmental species such as hydrogen (H), oxygen (O), and hydroxyl (OH) has received little attention. In this work, we perform a systematic density functional theory investigation to explore how these chemical species interact with monolayer to four-layer phosphorene, including systems with and without phosphorus vacancies. Our findings show that H, OH adsorption is energetically not favourable in any layer configurations, while O shows strong exothermic interactions across all thicknesses, regardless of the presence of defects, with the bilayer showing the most favourable interaction with these species. Structural responses, including changes in bond lengths and interlayer spacing, were quantified and found to depend on both the type of adsorbate and the number of layers. The presence of vacancies induces localized distortions but does not compromise the overall structural integrity. Bader charge calculations show charge transfer between phosphorene layers and adsorbates. Overall, our results set a foundation for further work on phosphorene by providing a detailed, layer-by-layer understanding of phosphorene's chemical reactivity in ambient environments and highlight the need to consider layer number, intrinsic defects and environmental species in models of phosphorene.

由于磷烯的层状结构赋予其固有的润滑性能,它在摩擦学上的应用前景广阔。了解氧和其他环境物质修饰磷烯的机制仍然是一个关键的挑战,层厚度和点缺陷的影响仍然未知。尽管它有望成为固态润滑剂,但对层相关缺陷形成、表面反应性和潜在降解的详细纳米级理解仍然有限。特别是,在常见的环境物质如氢(H)、氧(O)和羟基(OH)存在下,磷烯可能的多层依赖降解行为很少受到关注。在这项工作中,我们进行了系统密度泛函理论(DFT)研究,以探索这些化学物质如何与单层到四层磷烯相互作用,包括有和没有磷空位的系统。我们的研究结果表明,在任何层构型中,H、OH的吸附在能量上都不有利,而O在所有厚度上都表现出强烈的放热相互作用,无论是否存在缺陷,与这些物质的双分子层表现出最有利的相互作用。结构响应,包括键长和层间间距的变化,被量化并发现取决于吸附质的类型和层数。空位的存在引起局部扭曲,但不会损害整体结构的完整性。贝德电荷计算显示了磷烯层和吸附物之间的电荷转移。总的来说,我们的研究结果为进一步研究磷烯奠定了基础,提供了对磷烯在环境中的化学反应性的详细、层层理解,并强调了在磷烯模型中考虑层数、内在缺陷和环境物种的必要性。
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引用次数: 0
Analysis of gate oxide instability of SiC MOSFETs under ultra-high gate voltage pulse stress. 超高栅极电压脉冲应力下SiC mosfet栅氧化不稳定性分析。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-12 DOI: 10.1088/1361-6528/ae2f68
Jingjing Tan, Hang Xu, Jianbin Guo, Lin Chen, Qingqing Sun, Hao Zhu

In power electronics, silicon carbide (SiC) MOSFETs can experience ultra-high gate voltage pulses during electrostatic events, yet their reliability under such extreme conditions remains insufficiently explored. In this work, we fabricate SiC MOSFETs and present systematic reliability evaluation under ultra-high gate pulse stress. Our results reveal that hole-related charge trapping dominates the degradation for both positive and negative gate stress. Under high positive pulses, the threshold voltage (Vth) exhibits a non-monotonic shift driven by hole injection, whereas under high negative pulses,Vthdecreases rapidly due to hole capture and the formation of additional donor-like traps. Moreover, the time and field dependence ofVthdegradation demonstrates that oxide breakdown is primarily caused by electric field stress. Overall, this study provides new insight into the degradation pathways of SiC MOSFETs under extreme electrical stress and offers practical guidance for improving device robustness in power applications.

在电力电子领域,碳化硅(SiC) mosfet可以在静电事件中经历超高栅极电压脉冲,但它们在这种极端条件下的可靠性仍然没有得到充分的探索。在这项工作中,我们制作了SiC mosfet,并提出了在超高栅极脉冲应力下的系统可靠性评估。我们的研究结果表明,在正负栅极应力下,空穴相关的电荷捕获主导了栅极应力的退化。在高正脉冲下,由空穴注入驱动的阈值电压(Vth)呈现非单调位移,而在高负脉冲下,由于空穴捕获和额外供体样陷阱的形成,Vth迅速下降。此外,Vth降解的时间和场依赖性表明,氧化分解主要是由电场应力引起的。总的来说,这项研究为SiC mosfet在极端电应力下的降解途径提供了新的见解,并为提高功率应用中的器件稳健性提供了实用指导。
{"title":"Analysis of gate oxide instability of SiC MOSFETs under ultra-high gate voltage pulse stress.","authors":"Jingjing Tan, Hang Xu, Jianbin Guo, Lin Chen, Qingqing Sun, Hao Zhu","doi":"10.1088/1361-6528/ae2f68","DOIUrl":"10.1088/1361-6528/ae2f68","url":null,"abstract":"<p><p>In power electronics, silicon carbide (SiC) MOSFETs can experience ultra-high gate voltage pulses during electrostatic events, yet their reliability under such extreme conditions remains insufficiently explored. In this work, we fabricate SiC MOSFETs and present systematic reliability evaluation under ultra-high gate pulse stress. Our results reveal that hole-related charge trapping dominates the degradation for both positive and negative gate stress. Under high positive pulses, the threshold voltage (<i>V</i><sub>th</sub>) exhibits a non-monotonic shift driven by hole injection, whereas under high negative pulses,<i>V</i><sub>th</sub>decreases rapidly due to hole capture and the formation of additional donor-like traps. Moreover, the time and field dependence of<i>V</i><sub>th</sub>degradation demonstrates that oxide breakdown is primarily caused by electric field stress. Overall, this study provides new insight into the degradation pathways of SiC MOSFETs under extreme electrical stress and offers practical guidance for improving device robustness in power applications.</p>","PeriodicalId":19035,"journal":{"name":"Nanotechnology","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145794499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
The influence of nucleation layer growth modulation on the RF loss of Si-based GaN epitaxial wafers. 成核层生长调制对si基GaN外延片射频损耗的影响。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-12 DOI: 10.1088/1361-6528/ae36b2
Yifan Li, Yachao Zhang, Sheng Wu, Shengrui Xu, Kelin Wang, Haijun Liu, Yu Zhang, Junwei Liu, Lu Hao, Zhihong Liu, Yue Hao, Jincheng Zhang

This paper proposes substrate nitridation as an effective method to reduce radio-frequency (RF) loss in Si-based GaN epitaxial wafers. By optimizing the process, an amorphous SiNₓ layer was formed, which effectively blocks the downward diffusion of Al atoms and suppresses the formation of a parasitic conductive channel, thereby leading to a significant reduction in RF loss. Four distinct pre-flow conditions were specifically designed to decouple and modulate the properties of the AlN/Si interface. A detailed analysis of the initial dislocation evolution behavior was conducted, comparing the nitridated substrate with conventional pre-deposited Al processes. Although the nitridation process leads to a moderate increase in threading dislocation density by promoting their parallel propagation, the proposed dislocation coalescence mechanism, supported by our experimental design and analysis, indicates that the spatial extent of individual dislocations and defects is effectively constrained. This results in a substantial improvement in the overall RF electrical characteristics. Based on this proposed process, a coplanar waveguide (CPW) transmission line was fabricated, demonstrating a low RF loss of only -0.6 dB at 40 GHz. These results underscore that the nitridation process is a highly promising pathway for enhancing the RF performance of Si-based GaN materials; more importantly, this study reveals that the advantage of an initially optimized interface must be synergistically integrated and stabilized with subsequent epitaxial processes to achieve low-loss performance in final HEMT devices, which holds significant implications for the development of high-performance RF devices.

本文提出衬底氮化是降低硅基GaN外延片射频损耗的有效方法。通过优化工艺,形成了无定形的SiNₓ层,有效地阻断了Al原子的向下扩散,抑制了寄生导电通道的形成,从而显著降低了射频损耗。四种不同的预流动条件被专门设计来解耦和调制AlN/Si界面的性质。详细分析了初始位错演化行为,并将氮化基底与常规预沉积Al工艺进行了比较。虽然氮化过程通过促进螺纹位错的平行传播导致其密度适度增加,但我们的实验设计和分析支持了所提出的位错聚结机制,表明单个位错和缺陷的空间范围得到了有效的约束。这导致了整体射频电特性的实质性改善。在此基础上,制作了共面波导(CPW)传输线,在40 GHz时射频损耗仅为-0.6 dB。这些结果强调了氮化工艺是提高硅基GaN材料射频性能的一个非常有前途的途径;更重要的是,该研究揭示了初始优化接口的优势必须与后续外延工艺协同集成和稳定,才能在最终的HEMT器件中实现低损耗性能,这对高性能射频器件的开发具有重要意义。
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引用次数: 0
Confining Ti2NbC2Tx MXene in carbon nanofibers to boost lithium-ion storage. 将Ti2NbC2Tx MXene限制在碳纳米纤维中以提高锂离子的存储能力。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-09 DOI: 10.1088/1361-6528/ae3618
Zhi Cao, Lei Lu, Dongliang Fan, Fengmei Guo

Lithium-ion batteries face challenges in achieving high energy density and long cycle life, due to limitations of conventional anode materials. MXenes, a class of two-dimensional materials, show great potential as anodes but suffer from low intrinsic capacity and severe nanosheet self-stacking.To overcome these issues, this study developed a double transition metal MXene, Ti 2 NbC 2 T x , which offers enlarged interlayer spacing and high electrical conductivity. To further address the selfstacking issue, a Ti 2 NbC 2 T x @CNFs (carbon nanofibers) composite was fabricated via electrospinning and subsequent carbonization. This structure uniformly embedded the MXene within a continuous conductive carbon matrix, effectively inhibiting self-stacking and facilitating electron/ion transport. As a lithium-ion battery anode, the composite demonstrated excellent electrochemical performance. A reversible capacity of 246.5 mAh g -1 was retained after 7000 cycles at a high current density of 5 A g -1 , demonstrating outstanding specific capacity and cycling stability.This work provides a viable strategy for developing high-performance MXene-based anodes for next-generation energy storage.

由于传统负极材料的限制,锂离子电池在实现高能量密度和长循环寿命方面面临挑战。MXenes是一类二维材料,作为阳极具有很大的潜力,但存在固有容量低和纳米片自堆积严重的问题。为了克服这些问题,本研究开发了一种双过渡金属MXene, Ti 2 NbC 2 tx,它提供了更大的层间距和高导电性。为了进一步解决自堆积问题,通过静电纺丝和随后的碳化制备了Ti 2 NbC 2 T x @CNFs(碳纳米纤维)复合材料。这种结构将MXene均匀地嵌入连续的导电碳基体中,有效地抑制了自堆积,促进了电子/离子的传递。作为锂离子电池负极,该复合材料表现出优异的电化学性能。在5a g -1的高电流密度下,经过7000次循环后仍保持246.5 mAh g -1的可逆容量,表现出出色的比容量和循环稳定性。这项工作为开发用于下一代储能的高性能mxene阳极提供了一种可行的策略。
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引用次数: 0
Topological phase transition and spin-wave signature of meron-like states in nanorings with anisotropic Dzyaloshinskii-Moriya interaction. 具有各向异性Dzyaloshinskii-Moriya相互作用的纳米岩中类介子态的拓扑相变和自旋波特征。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-09 DOI: 10.1088/1361-6528/ae3617
Felipe Tejo, Vagson L Carvalho-Santos, Nicolas Vidal Silva

The static and dynamic properties of meron-like magnetic textures stabilised by anisotropic Dzyaloshinskii-Moriya interaction (A-DMI) are examined in nanodots across hosting geometries. By considering a circular magnetic nanoring, we use micromagnetic simulations to identify geometric conditions that minimise the total energy and favour the stabilisation of vortex or antivortex textures as a function of the ring hole. For each texture, we find an optimal geometry that maximises stability. We further map the spin-wave spectra under in-plane and out-of-plane field pulses. For antivortices, out-of-plane excitation yields a single well-defined mode, whereas vortices exhibit a richer modal structure arising from the competition between A-DMI and geometry. Under in-plane excitation, vortices and antivortices support the same number of low-frequency modes with similar spatial profiles. These results highlight the interplay between meron cores and chiral interactions, with implications for spintronic and magnonic devices that rely on stabilising magnetic textures or tailoring spin-wave modes.

研究了由各向异性Dzyaloshinskii-Moriya相互作用(A-DMI)稳定的类介子磁性结构的静态和动态特性。通过考虑圆形磁性纳米环,我们使用微磁模拟来确定几何条件,使总能量最小化,并有利于涡流或反涡流纹理的稳定,作为环孔的函数。对于每个纹理,我们找到一个最优的几何形状,最大限度地提高稳定性。我们进一步绘制了面内和面外场脉冲作用下的自旋波谱。对于反涡旋,面外激励产生单一的定义良好的模态,而涡旋由于a - dmi和几何结构之间的竞争而表现出更丰富的模态结构。在平面内激励下,涡旋和反涡旋支持相同数量的具有相似空间分布的低频模态。这些结果突出了介子核和手性相互作用之间的相互作用,对依赖于稳定磁结构或定制自旋波模式的自旋电子和磁振子器件具有启示意义。
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引用次数: 0
Ligand length dependence of critical deviatoric stress required for the formation of ordered nanowire arrays in alkylthiol-capped gold superlattices. 烷基巯基包覆金超晶格中有序纳米线阵列形成所需的临界偏应力对配体长度的依赖。
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-09 DOI: 10.1088/1361-6528/ae308d
Xuepeng Liu, Zongwang Zhang

Deviatoric stress-induced coalescence of nanocrystal superlattices is a promising route for massively fabricating nanowires. We perform atomistic molecular dynamics simulations to characterize the deviatoric stress-induced fusion behavior of alkylthiol-capped gold superlattices and examine the influence of ligand length on the nanowire formation. The results show that a threshold deviatoric stress along the compression direction is essential for forming the ordered nanowire arrays, and it significantly increases with the ligand length. The ligand length dependence can be attributed to the fusion energy barrier between constituent gold nanocrystals as well as its alternation induced by the change in ligand length. We show that the ligands on neighboring gold nanocrystals abundantly interdigitate at the potential minimum but become highly splayed or bent at the repulsive maximum. Increasing the ligand length promotes ligand interdigitation at the potential minimum but causes a larger contact area between ligands on opposite nanocrystals at the repulsive maximum. This jointly results in a marked increase in fusion energy barrier with the increasing ligand length, thereby requiring a higher critical deviatoric stress to drive the gold nanocrystals into nanowires for longer ligands. This study reveals that reducing the ligand length can effectively decreases the operational stress required for the formation of nanowires, which can provide theoretical guidance for optimizing the stress-induced nanofabrication approaches.

偏应力诱导纳米晶超晶格聚并是一种很有前途的大规模制备纳米线的方法。我们进行了原子分子动力学模拟,以表征烷基硫基覆盖金超晶格的偏应力诱导融合行为,并研究了配体长度对纳米线形成的影响。结果表明,沿压缩方向的阈值偏应力是形成有序纳米线阵列所必需的,并且随着配体长度的增加,阈值偏应力显著增加。这种配体长度依赖性可以归因于组成金纳米晶体之间的融合能势垒以及由配体长度变化引起的融合能势垒的交替。我们发现相邻金纳米晶体上的配体在电势最小时大量交叉,但在排斥力最大时变得高度张开或弯曲。增加配体长度可以促进配体在电位最小时的交叉作用,但在排斥力最大时,相反纳米晶体上配体之间的接触面积更大。这共同导致随着配体长度的增加,融合能势垒显著增加,因此需要更高的临界偏应力来驱动金纳米晶体形成更长的配体的纳米线。该研究为优化应力诱导纳米加工方法提供了理论指导。
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引用次数: 0
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