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Impact of copper oxide concentration and excitation energy on color light emission in lithium borate glass 氧化铜浓度和激发能对硼酸锂玻璃色光发射的影响
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-15 DOI: 10.1007/s11082-025-08620-3
A. Ratep, T. F. Alshammari, Asciah M. Alshahrani, I. H. Alqahtani, R. M. Al-Amer, I. Kashif

Glasses were prepared using a melt-quenching technique with the following composition: 55 mol% Li2B4O7 and (45-x) mol% Pb3O4- (x) mol% CuO, where x takes values of 5, 10, 15, 20 and 25 mol%. Differential thermal analysis (DTA) confirmed the formation of glass, revealing that the glass transition temperature increased from 300 °C to 317 °C as the copper content rose to 20 mol%. However, beyond this point, the glass transition temperature began to decrease. Some samples displayed two glassy phases, as indicated by the presence of two distinct glass transition temperatures. All glass samples demonstrated high thermal stability and effective glass-forming ability, with properties improving as the copper content increased. X-ray diffraction (XRD) spectra confirmed that the samples were amorphous in nature. The structural, optical, and luminescence properties were investigated using Fourier-transform attenuated total reflectance (ATR) FTIR, X-ray photoelectron spectroscopy (XPS), UV/Vis/NIR spectroscopy, and a spectrofluorometer. FTIR spectra indicated that the glass samples contained vibrations from BO4, BO3, and PbO4 groups. As the amount of copper oxide increased, the concentration of non-bridging oxygens (NBOs) also rose. The ratio of BO4 to BO3 increased up to 20 mol% of CuO and subsequently began to decrease. According to the XPS results, the ratio of NBOs to bridging oxygens (BOs) increased with CuO content up to 15 mol%, after which it declined. This initial rise suggests an increase in polarization and a loosening of the glass network structure. Additionally, copper ions were present in both Cu2+ and Cu+ valence states, in line with the optical absorption results. The ratio of Cu²⁺ to Cu⁺ increases to 6 as the concentration of copper rises. As the copper oxide content increased, the optical band gap decreased from 2.9 eV to 1.7 eV. Luminescence from copper ions produced emissions in various colors, including green, greenish-yellow, orange, and pink, depending on the excitation wavelengths, which ranged from 270 nm to 350 nm without a filter. Using a filter, the emissions took on a blue hue at the same excitation energy.

玻璃是用熔体淬火技术制备的,其组成为:55 mol% Li2B4O7和(45-x) mol% Pb3O4- (x) mol% CuO,其中x的值为5,10,15,20和25 mol%。差热分析(DTA)证实了玻璃的形成,表明当铜含量上升到20 mol%时,玻璃化转变温度从300℃上升到317℃。然而,超过这一点,玻璃化转变温度开始下降。一些样品显示出两个玻璃相,这表明存在两个不同的玻璃化转变温度。所有的玻璃样品都表现出高的热稳定性和有效的玻璃形成能力,并且随着铜含量的增加,性能有所改善。x射线衍射(XRD)证实了样品的无定形性质。利用傅里叶变换衰减全反射(ATR) FTIR、x射线光电子能谱(XPS)、紫外/可见/近红外光谱(UV/Vis/NIR)和荧光光谱仪研究了其结构、光学和发光性质。FTIR光谱表明,玻璃样品中含有BO4、BO3和PbO4基团的振动。随着氧化铜用量的增加,非桥接氧(NBOs)的浓度也随之升高。BO4与BO3的比例增加到CuO的20摩尔%,随后开始下降。根据XPS结果,当CuO含量达到15 mol%时,NBOs与桥接氧(BOs)的比例增加,之后下降。这种初始的上升表明极化的增加和玻璃网络结构的松动。此外,铜离子同时存在于Cu2+和Cu+价态,这与光学吸收结果一致。随着铜浓度的升高,Cu 2 +与Cu +的比值增加到6。随着氧化铜含量的增加,光学带隙从2.9 eV减小到1.7 eV。铜离子的发光产生各种颜色的辐射,包括绿色、黄绿色、橙色和粉红色,这取决于激发波长,在没有过滤器的情况下,激发波长从270纳米到350纳米不等。使用过滤器,在相同的激发能量下,辐射呈现蓝色色调。
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引用次数: 0
A quantum–classical approach band model of indirect optical transitions in semiconductor materials 半导体材料中间接光学跃迁的量子经典接近带模型
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-15 DOI: 10.1007/s11082-025-08595-1
A. S. Abdel-Rahman, Youssef A. Sabry

The energy crisis has attracted widespread attention in scientific research, with renewable energy production—particularly through solar cells—considered a promising solution. Over the past decades, numerous studies have focused on the active materials used in solar cells. Investigating the optical properties of these materials is crucial for applications in solar cells, optical filters, and other optoelectronic devices. Traditional methods such as the Schuster–Kubelka–Munk (SKM) remission function and Tauc’s plot are commonly used to estimate the optical band gap; however, they provide only the energy gap value. More comprehensive information—such as the energies of the conduction band, valence band, and Fermi level—is vital for selecting compatible transparent conductive layers. This study presents a novel quantum–classical approach to the well-known quantum mechanics problem of the rectangular potential barrier. Using a Modified Schrödinger Equation, the proposed model directly estimates the energies of the conduction band, valence band, Fermi level in intrinsic semiconductors, and intermediate state (donor or acceptor) involved in indirect transitions, as well as the optical diffusion length and majority carrier type. The model is validated using experimental data and shows a strong correlation between predicted and observed values. It represents a valuable tool for the optical characterization of materials used in solar cells, optoelectronic devices, and optical filters.

能源危机引起了科学研究的广泛关注,可再生能源生产——特别是通过太阳能电池——被认为是一个有希望的解决方案。在过去的几十年里,许多研究都集中在太阳能电池中使用的活性材料上。研究这些材料的光学特性对于太阳能电池、光学滤光片和其他光电器件的应用至关重要。传统的光学带隙估计方法常用Schuster-Kubelka-Munk (SKM)缓解函数和tac图;然而,它们只提供能隙值。更全面的信息,如导带、价带和费米能级的能量,对于选择兼容的透明导电层是至关重要的。本研究提出了一种新的量子经典方法来解决众所周知的矩形势垒的量子力学问题。利用修正Schrödinger方程,该模型直接估计了间接跃迁中涉及的导带、价带、本征半导体中的费米能级和中间态(供体或受体)的能量,以及光扩散长度和多数载流子类型。用实验数据对模型进行了验证,结果表明预测值与实测值之间存在较强的相关性。它代表了用于太阳能电池,光电子器件和光学滤光片的材料的光学表征的有价值的工具。
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引用次数: 0
Multispectral plasmonic aptasensor based on a di-supercell metamaterial for detection of biological threat agents 基于双超级单体超材料的多光谱等离子体感应传感器用于检测生物威胁剂
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-15 DOI: 10.1007/s11082-025-08597-z
Reza Sepahvand, Seyed Roohollah Mirakbari

In this study, the detection capability of biological threat agents was investigated using a multispectral nanoplasmonic aptasensor based on a Di-supercell metamaterial. This configuration consists of two supercells: one circular and the other square, with a square cell placed inside a circular cell, creating the proposed structure. The three-dimensional finite difference time domain (FDTD) simulation method also confirmed the validity of the findings. The detection of biomolecules in traditional biosensors, especially in the presence of low analyte concentrations, is challenging and requires the use of sensors with superior sensitivity (S). Based on the results obtained, the designed structure exhibits sensitivities of 539.43 and 644.29 nm/RIU in modes I and II. The presence of two resonance modes in this structure makes it an ideal choice for multispectral applications. Our findings suggest that this has structure substantial promise for a variety of biological applications. In this study, both silver and gold metals were evaluated as plasmonic materials. Our novel design features a unique arrangement that allows for maximum interaction of cells with the target analyte. This optimized structure provides a suitable platform for enhancing the sensitivity and accuracy of analyte detection and, given the level of sensitivity, is an appropriate option for the identification of biological threat agents.

在本研究中,研究了基于双超级单体超材料的多光谱纳米等离子体感应传感器对生物威胁因子的检测能力。该配置由两个超级单元组成:一个是圆形的,另一个是方形的,其中一个方形单元位于圆形单元内,从而创建了所建议的结构。三维时域有限差分(FDTD)仿真方法也证实了研究结果的有效性。在传统的生物传感器中检测生物分子,特别是在低分析物浓度的情况下,是具有挑战性的,并且需要使用具有高灵敏度的传感器(S)。结果表明,所设计的结构在I和II模式下的灵敏度分别为539.43和644.29 nm/RIU。在这种结构中存在两种共振模式,使其成为多光谱应用的理想选择。我们的研究结果表明,这对各种生物应用具有结构上的实质性希望。在这项研究中,银和金金属都被评价为等离子体材料。我们新颖的设计具有独特的安排,允许细胞与目标分析物的最大相互作用。这种优化的结构为提高分析物检测的灵敏度和准确性提供了一个合适的平台,并且考虑到灵敏度水平,是识别生物威胁剂的合适选择。
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引用次数: 0
Topological edge states in twist-engineered Moiré plasmonic metasurfaces under magnetic time-reversal symmetry breaking 磁时反转对称性破缺下扭曲工程莫尔等离子体超表面的拓扑边缘态
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-13 DOI: 10.1007/s11082-025-08579-1
Rishab chaturvedi, N. Nagabhooshanam, Prahalad Singh Parihar, Nilesh Bhosle, S. Supriya, V. S. N. Kumar, A. Rajaram

The research proves bilayer plasmonic metasurfaces with engineered twist angles giving rise to Moiré superlattices sustaining topologically nontrivial edge states in broken time-reversal symmetry (TRS). The structures were realized by high-resolution electron-beam lithography with rotational misalignment accuracy of 0.1° precision. Structural homogeneity was confirmed by SEM and AFM with spacer thickness of 30 ± 2 nm and interlayer misfit less than 3 nm. Fourier-transform infrared spectroscopy (FTIR) detected twist-angle-dependent plasmonic bandgaps, with the maximum bandgap (~ 50 nm) at θ = 5°. Unidirectional edge states were verified with and without magnetic bias or in YIG substrates by near-field scanning optical microscopy (NSOM). Finite-difference time-domain (FDTD) and COMSOL simulations simulated experimental positions of bandgaps and wavelengths of edge modes with ~ 10 nm accuracy. Simulations also showed good field confinement and maximum Q-factor of ~ 250 at θ = 5°. Results indicate that by incorporating twist-angle engineering along with time-reversal symmetry (TRS)—breaking mechanisms, one has a versatile platform for reconfigurable photonic topological devices for nanoscale routing, sensing, and optical isolation.

The concept in Fig. 1 of this research is to shape bilayer plasmonic metasurfaces with set twist angles, which leads to Moiré superlattices able to produce plasmonic bandgaps and topologically protected edge states. Shifting the position of one nanostructure layer relative to another changes the interaction between the layers, which creates both new periodicities and new types of plasmons. With the help of yttrium iron garnet (YIG) or external magnetic fields that break time-reversal symmetry (TRS), the system permits plasmons to move in only one direction along its edges. This makes it possible to design optical states that work well and are easy to control for use in topological photonic devices.

研究证明了具有工程扭转角的双层等离子体超表面在破缺时间反转对称(TRS)中产生了维持拓扑非平凡边缘态的莫尔维尔超晶格。该结构采用高分辨率电子束光刻技术实现,旋转偏差精度为0.1°。通过扫描电镜(SEM)和原子力显微镜(AFM)验证了结构均匀性,间隔层厚度为30±2 nm,层间失配小于3 nm。傅里叶变换红外光谱(FTIR)检测到与扭转角相关的等离子体带隙,在θ = 5°处最大带隙(~ 50 nm)。通过近场扫描光学显微镜(NSOM)验证了在有偏磁和无偏磁情况下YIG衬底的单向边缘状态。时域有限差分(FDTD)和COMSOL模拟以~ 10 nm的精度模拟了边缘模式的带隙和波长的实验位置。模拟结果表明,在θ = 5°时,场约束良好,最大q因子为~ 250。结果表明,通过结合扭转角工程和时间反转对称(TRS)破缺机制,可以为用于纳米级路由、传感和光隔离的可重构光子拓扑器件提供一个通用平台。本研究图1中的概念是塑造具有固定扭转角的双层等离子体超表面,从而产生能够产生等离子体带隙和拓扑保护边缘态的莫尔奈尔超晶格。移动一个纳米结构层相对于另一个纳米结构层的位置会改变层之间的相互作用,从而产生新的周期性和新的等离子体激元类型。在钇铁石榴石(YIG)或打破时间反转对称(TRS)的外部磁场的帮助下,该系统允许等离子体激元沿着其边缘只向一个方向移动。这使得设计工作良好且易于控制的光学态用于拓扑光子器件成为可能。
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引用次数: 0
Non-gaussian photonic crystal surface modes for robust trapping of ultracold atoms 用于超冷原子鲁棒捕获的非高斯光子晶体表面模式
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08605-2
Valery Konopsky

We present a photonic-crystal-based rib waveguide design for atom-chip applications that enables robust trapping of ultracold atoms. Using the generalized Effective Index Method (gEIM) together with concepts from “scale-invariant” non-Gaussian photonics, we design a geometry that supports a flat-top attractive mode and an edge-enhanced repulsive mode. The structure, fabricated on a 1D photonic crystal substrate, sustains surface modes at 850 nm (red-detuned, attractive) and 640 nm (blue-detuned, repulsive) with effective refractive indices near unity, yielding extended evanescent penetration into vacuum. This configuration enhances lateral confinement, mitigates atomic losses near the waveguide edges, and removes the need for an auxiliary transverse-control laser. Full-vectorial simulations confirm a stable trap for ultracold rubidium atoms with a depth of 170 µK at a distance of over 865 nm from the surface, minimizing surface-induced effects and providing a compact platform for quantum sensing applications.

我们提出了一种基于光子晶体的肋骨波导设计,用于原子芯片应用,可以实现超冷原子的鲁棒捕获。利用广义有效指数法(gEIM)和“尺度不变”非高斯光子学的概念,我们设计了一个支持平顶吸引模式和边缘增强排斥模式的几何结构。该结构在一维光子晶体衬底上制造,维持850 nm(红色失谐,吸引)和640 nm(蓝色失谐,排斥)的表面模式,有效折射率接近统一,在真空中产生延长的倏逝穿透。这种结构增强了横向约束,减轻了波导边缘附近的原子损耗,并且消除了对辅助横向控制激光器的需求。全矢量模拟证实了一个深度为170 μ K的超冷铷原子的稳定陷阱,距离表面超过865 nm,最大限度地减少了表面诱导效应,并为量子传感应用提供了一个紧凑的平台。
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引用次数: 0
Study on the characteristics of a partially coherent modified anomalous vortex beam in maritime turbulence 海上湍流中部分相干修正反常涡束特性研究
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08601-6
Faroq Saad, Faroq Razzaz, Noor S. Omar, Salma Chib, Ahmed A. A. Ebrahim, Abdelmajid Belafhal

This paper explores the properties of a partially coherent modified anomalous vortex beam (PCMAVB) in maritime turbulence. The propagation formula of the PCMAVB through the considered turbulence media has been derived using the extended Huygens-Fresnel integral. Numerical examples are provided to examine how maritime turbulence strength influences the intensity distribution under various initial beam parameter conditions. The results reveal that the PCMAVB maintains its initial profile over short distances; however, with further propagation, the beam gradually loses its properties, evolving into a Gaussian beam in the far field. The rate of increase in the central peak intensity accelerates as the turbulence’s constant structure rises and the turbulence’s inner scale size diminishes, or as beam parameters such as coherence length and topological charge are reduced. Moreover, lower values of the modification parameter δ improve the beam’s resistance to turbulence at short distances. This suggests that the modification parameter introduces a new aspect for controlling the properties of hollow beams. The obtained results may prove useful for practical applications of PCMAVB in free-space optical communications.

本文研究了海上湍流中部分相干修正反常涡束的特性。利用扩展的惠更斯-菲涅耳积分,推导了PCMAVB在紊流介质中的传播公式。通过数值算例分析了不同初始波束参数条件下海上湍流强度对波束强度分布的影响。结果表明,PCMAVB在短距离内保持其初始轮廓;然而,随着进一步传播,光束逐渐失去其特性,在远场演变成高斯光束。中心峰强度的增加速度随着湍流常数结构的增加和湍流内部尺度尺寸的减小而加快,或者随着相干长度和拓扑电荷等光束参数的减小而加快。此外,较低的修正参数δ值提高了光束在短距离上的抗湍流能力。这表明修改参数为控制空心梁的性能引入了一个新的方面。所得结果可为PCMAVB在自由空间光通信中的实际应用提供参考。
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引用次数: 0
Compact and high-efficiency mmWave microstrip antenna for 5G with machine learning-based performance prediction 具有基于机器学习的性能预测的5G紧凑高效毫米波微带天线
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08617-y
Rayhanur Rahaman, Bashir Ahammed, Tofayel Karim, Mohammad Abdul Alim

In this research, some key issues, such as performance enhancement, impedance matching, and miniaturization, are tackled to design and optimize a compact 38 GHz millimetre wave (mmWave) microstrip patch antenna (MPA) for fifth generation (5G) wireless systems. A Rogers RT5880 substrate (εr = 2.2, tanδ = 0.0009) was utilized to design and simulate the designed antenna with an octagonal-shaped patch structure in CST Microwave Studio. Several design turns were applied in order to optimize the electromagnetic performance, including rectangular and hexagonal photonic band gap (PBG) on the substrate as well as patch and ground plane modifications. The design step further comprised machine Learning (ML) algorithms, including Gradient Boosting Model Gain (GBMG) optimization and Support Vector Regression (SVR), trained on 150 and 118 sample datasets, respectively. At 38 GHz, the record antenna stipulated had a return loss of −34.80 dB, a gain of 7.979 dB, a directivity of 8.263 dBi, and a radiation efficiency of 93.65%. The reliability of ML-based optimization can be verified by the SVR model that achieved R2 (prediction efficiency) = 0.987 and by GBM, which achieved an R2 of 0.9667 with Root Mean Squared Error (RMSE) = 0.2896 for gain prediction. Due to the overall stiff structure, high efficiency, and stable radiation property of the proposed ML-assisted antenna prediction, it is more suitable for 5G mmWave applications, including small-cell communication systems and device-integrated communication systems.

本研究针对第五代(5G)无线系统中38 GHz毫米波(mmWave)微带贴片天线(MPA)的性能增强、阻抗匹配和小型化等关键问题,进行了设计和优化。利用Rogers RT5880衬底(εr = 2.2, tanδ = 0.0009)在CST Microwave Studio中对设计的八角形贴片结构天线进行了设计和仿真。为了优化电磁性能,采用了几种设计方法,包括衬底上的矩形和六边形光子带隙(PBG)以及贴片和地平面的修改。设计步骤进一步包括机器学习(ML)算法,包括梯度增强模型增益(GBMG)优化和支持向量回归(SVR),分别在150和118个样本数据集上进行训练。在38 GHz时,规定的记录天线回波损耗为−34.80 dB,增益为7.979 dB,指向性为8.263 dBi,辐射效率为93.65%。svm模型预测效率R2 = 0.987, GBM模型预测增益的R2为0.9667,均方根误差(RMSE) = 0.2896,验证了基于ml优化的可靠性。由于本文提出的ml辅助天线预测整体结构坚固、效率高、辐射特性稳定,更适合5G毫米波应用,包括小蜂窝通信系统和设备集成通信系统。
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引用次数: 0
Multimodal water-soluble luminescent sensors based on hybrid nanostructures for simultaneous temperature and pH measurement 基于混合纳米结构的多模态水溶性发光传感器用于同时测量温度和pH值
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08619-w
Alexey V. Povolotskiy, Anna V. Mozzhukhina, Elizaveta S. Chebanova, Daniil A. Lukyanov, Alexander S. Konev

The modern development of analytical methods in the field of temperature and pH detection in various media, including biological ones, is associated with the development of luminescent sensors. The indisputable advantage of these sensors is their low invasiveness, remoteness, and the ability to perform intracellular measurements. Moreover, the luminescent properties of such sensors often depend on several environmental parameters: temperature, acidity, presence of active centers, etc. Such a complex dependence can either be an obstacle to the creation of a luminescent sensor due to the uncertainty of the determined values or form the basis for the creation of multimodal sensors for simultaneous registration of several parameters. Water-soluble luminescent molecular plasmon nanostructures based on AuAg core, (hbox {SiO}_2) shell and TMPyP-OTs porphyrin are being developed as a multimodal luminescent sensor for simultaneous precision measurement of pH and temperature. The solubility in water makes these sensors promising in measuring intracellular parameters.

在各种介质(包括生物介质)的温度和pH检测领域中,分析方法的现代发展与发光传感器的发展有关。这些传感器无可争议的优势是它们的低侵入性、远程性和执行细胞内测量的能力。此外,这种传感器的发光特性通常取决于几个环境参数:温度、酸度、活性中心的存在等。由于确定值的不确定性,这种复杂的依赖关系可能成为创建发光传感器的障碍,也可能成为创建用于同时注册多个参数的多模态传感器的基础。基于AuAg核、(hbox {SiO}_2)壳和TMPyP-OTs卟啉的水溶性发光分子等离子体纳米结构是一种多模态发光传感器,可用于同时精确测量pH和温度。在水中的溶解度使这些传感器在测量细胞内参数方面很有前途。
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引用次数: 0
Optical properties of CdPbSe thin films: effects of deposition process and alloy composition CdPbSe薄膜的光学性能:沉积工艺和合金成分的影响
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08614-1
Hamidreza Hatami, Nader Ghobadi, Dariush Mehrparvar

This study examines the influence of lead (Pb²⁺) ions on the optical properties of cadmium–lead–selenium (CdPbSe) alloyed thin films synthesized in an alkaline medium. By systematically varying Pb concentration and deposition time, we demonstrate that Pb is not a passive impurity but actively modulates the bandgap energy. A Pb concentration of 0.03 mol significantly enhances infrared optical transitions, while prolonged deposition reduces the bandgap consistent with quantum confinement effects. Surprisingly, increased deposition time also led to higher Pb incorporation, challenging the assumption that bandgap tuning is governed solely by particle size. Transmission electron microscopy revealed no clear nanoparticle growth, suggesting complex structural dynamics. To avoid model-dependent assumptions, bandgap energies were determined using the Derivative of the Inverse Transmission Method (DITM), a robust alternative to the Tauc plot. These findings highlight the critical role of ionic composition particularly Pb in tailoring the optoelectronic properties of alloyed quantum dots, offering new design strategies beyond size control.

本研究考察了铅(Pb 2 +)离子对碱性介质中合成的镉铅硒(CdPbSe)合金薄膜光学性能的影响。通过系统地改变Pb浓度和沉积时间,我们证明Pb不是被动杂质,而是主动调节带隙能量。0.03 mol的Pb浓度显著增强了红外光学跃迁,而长时间的沉积使带隙减小,这与量子约束效应一致。令人惊讶的是,增加的沉积时间也导致了更高的Pb掺入,挑战了带隙调谐仅由颗粒尺寸决定的假设。透射电镜未见明显的纳米颗粒生长,提示复杂的结构动力学。为了避免模型依赖的假设,带隙能量是使用逆透射法(DITM)的导数来确定的,这是一种鲁棒的Tauc图替代方案。这些发现强调了离子组成,特别是Pb在定制合金量子点光电性能方面的关键作用,提供了超越尺寸控制的新设计策略。
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引用次数: 0
Mechanically robust and optically active Mg80Ni10Nd10 metallic glass: first-principles evidence for next-generation optical coatings 机械坚固和光学活性Mg80Ni10Nd10金属玻璃:下一代光学涂层的第一性原理证据
IF 4 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-12 DOI: 10.1007/s11082-025-08615-0
Diksha Maurya, Brijesh K. Pandey, Abhay P. Srivastava

Using first principles, the Mg80Ni10Nd10 metallic glass structure and its mechanics were investigated. We combined density functional theory (DFT) and ab initio molecular dynamics processing. In the melt, a quenched amorphous phase was observed, which was confirmed by normal pressure. Using the Birch–Murnaghan equation-of-state, we obtained a bulk modulus of ~ 65 GPa. It also shows that it is highly stiff and has good structural integrity. The elastic continuous analysis is well within Born’s criteria, indicating isotropy in elasticity; its good ductility (B/G ≈ 2.1) is equally commendable. Vibrational spectra in the visible UV (3–6 eV) were not just absorbed as visible–UV. Still, it also has near-infrared (k ≈ 0) transparency and has been further shown to have potential as a UV-blocking and anti-reflective film. Furthermore, the electronic density-of-states and band-structure data suggest a semi-metallic structure resulting from the hybridization of Mg-sp, Ni-3d, and Nd-4f orbitals, with a high conductivity and a work function of ~ 4.0 eV. Certainly, Mg80Ni10Nd10 is an applicable amorphous alloy for advanced electronic applications, such as optoelectronics, thermal insulation, and shielding films, as it offers mechanical properties, optical flexibility, and electronic compatibility.

利用第一性原理研究了Mg80Ni10Nd10金属玻璃的结构及其力学性质。我们将密度泛函理论(DFT)与从头算分子动力学处理相结合。在熔体中,观察到一种淬火的非晶相,通过常压证实了这一点。利用Birch-Murnaghan状态方程,我们得到了~ 65 GPa的体积模量。同时也表明它具有很高的刚度和良好的结构完整性。弹性连续分析完全符合玻恩准则,表明弹性各向同性;其良好的延展性(B/G≈2.1)同样值得称赞。可见紫外(3 ~ 6 eV)的振动光谱不只是作为可见紫外吸收。此外,它还具有近红外(k≈0)透明度,并被进一步证明有潜力成为一种阻挡紫外线和抗反射的薄膜。此外,电子态密度和能带结构数据表明它是由Mg-sp、Ni-3d和Nd-4f轨道杂化形成的半金属结构,具有高电导率和~ 4.0 eV的功函数。当然,Mg80Ni10Nd10是一种适用于先进电子应用的非晶态合金,如光电子、隔热和屏蔽膜,因为它具有机械性能、光学灵活性和电子兼容性。
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Optical and Quantum Electronics
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