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A compact broadband metamaterial absorber with miniaturized design based on graphene 基于石墨烯的小型化设计紧凑型宽带超材料吸收器
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07375-7
Zehua Long, Yan Xu, Feng Huang, Zhaoyang Chen

Graphene-based metamaterial absorbers are increasingly popular for developing various reconfigurable and electrically tunable optical devices, especially in the terahertz (THz) range. This paper aims to design a broadband THz metamaterial absorber (MMA) based on graphene. The proposed absorber consists of a patterned graphene surface layer, a dielectric layer, and a bottom metallic film. The patterned graphene surface layer is composed of two parts with different slots to induce multiple plasmonic resonances. CST simulation results show that the bandwidth with an absorption efficiency exceeding 95% is 3.12 THz, ranging from 4.01 to 7.13 THz. We validated the simulation results using multi-reflection interference theory. To explore the physical mechanisms of broadband absorption, the distribution of the surface electric field in the structure was studied. We also found that the absorber exhibits polarization insensitivity and wide-angle incidence characteristics. The absorption frequency of the absorber can be tuned by changing the chemical potential of graphene. Some notable features of the proposed absorber include the maximum bandwidth and minimal unit cell size of a single-layer absorber without sacrificing polarization insensitivity or amplitude tunability. Besides, the absorber has a thickness of 7.2 μm and a unit cell period of 4 μm, thus its structure is very compact in comparison with most previous MMAs. This proposed MMA has potential applications in terahertz detection, filtering, imaging and stealth technology.

基于石墨烯的超材料吸收器在开发各种可重构和电可调光学器件方面越来越受欢迎,尤其是在太赫兹(THz)范围内。本文旨在设计一种基于石墨烯的宽带太赫兹超材料吸收器(MMA)。拟议的吸收器由图案化石墨烯表面层、介质层和底部金属膜组成。图案化石墨烯表面层由两个具有不同槽口的部分组成,可诱导多个等离子体共振。CST 仿真结果表明,吸收效率超过 95% 的带宽为 3.12 太赫兹,范围在 4.01 至 7.13 太赫兹之间。我们利用多重反射干涉理论验证了仿真结果。为了探索宽带吸收的物理机制,我们研究了结构中表面电场的分布。我们还发现该吸收器具有极化不敏感性和广角入射特性。该吸收器的吸收频率可通过改变石墨烯的化学势进行调节。该吸收器的一些显著特点包括:在不牺牲偏振不敏感性和振幅可调性的前提下,实现了单层吸收器的最大带宽和最小单元尺寸。此外,该吸收器的厚度为 7.2 μm,单元周期为 4 μm,因此与之前的大多数 MMA 相比,其结构非常紧凑。这种拟议的 MMA 有可能应用于太赫兹探测、滤波、成像和隐形技术。
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引用次数: 0
Investigation of structural, morphological, thermal, optical, and magnetic properties of graphene-embedded hematite and magnetite nanocomposites 嵌入石墨烯的赤铁矿和磁铁矿纳米复合材料的结构、形态、热学、光学和磁学特性研究
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07413-4
Somavia Ameen, Rida Fatima, Nadim Ullah, Ammar M. Tighezza, Ijaz Ali, Uzma Bilal, Shahroz Saleem, Abu Summama Sadavi Bilal

Graphene and iron oxide nanocomposite materials attracted significant attention in different disciplines including optoelectronics, catalysis, and energy conversion/storage devices. Despite the extreme potential, a major obstacle had been the lack of effective and environmentally benign production techniques for mass-producing iron oxide-graphene nanocomposites. To overcome the obstacle, we opted for an efficient, facile, and eco-friendly hydrothermal synthesis route for the synthesis of iron oxide-graphene nanocomposites. The technique involved the homogenous mixing of metal salt precursor (iron chloride), and graphene oxide (GO) followed by a hydrothermal reaction under normal conditions. The synthesized nanocomposites were systematically investigated for structural, morphological, thermal, optical, and magnetic characteristics using XRD, Raman, SEM, TGA, UV–Vis, PL, and VSM techniques. The XRD and Raman studies confirmed the formation of α-Fe2O3-RGO and Fe3O4-RGO nanocomposites. The SEM images disclosed the anchoring of metal oxide nanoparticles to graphene nanosheets. The nanocomposite exhibited enhanced thermal stability compared to the pristine GO sample. The optical studies corroborated the better charge transfer response of nanocomposites and Hall effect measurements affirmed these nanocomposites as charge transport materials. The VSM measurements confirmed the magnetic behavior of the samples. Therefore, these nanocomposite materials could be a viable option for optoelectronics and energy conversion/storage devices.

石墨烯和氧化铁纳米复合材料在光电子学、催化和能量转换/存储设备等不同学科领域引起了极大关注。尽管石墨烯和氧化铁纳米复合材料具有极大的潜力,但一个主要障碍是缺乏有效且对环境无害的生产技术来大规模生产氧化铁-石墨烯纳米复合材料。为了克服这一障碍,我们选择了一种高效、简便、环保的水热合成路线来合成氧化铁-石墨烯纳米复合材料。该技术包括将金属盐前体(氯化铁)和氧化石墨烯(GO)均匀混合,然后在正常条件下进行水热反应。利用 XRD、拉曼、扫描电镜、TGA、紫外可见光、聚光和 VSM 技术对合成的纳米复合材料的结构、形态、热、光学和磁学特性进行了系统研究。XRD 和拉曼研究证实了 α-Fe2O3-RGO 和 Fe3O4-RGO 纳米复合材料的形成。扫描电镜图像显示金属氧化物纳米颗粒锚定在石墨烯纳米片上。与原始 GO 样品相比,纳米复合材料的热稳定性更强。光学研究证实了纳米复合材料具有更好的电荷转移响应,霍尔效应测量证实了这些纳米复合材料是电荷传输材料。VSM 测量证实了样品的磁性。因此,这些纳米复合材料可以成为光电子学和能量转换/存储设备的可行选择。
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引用次数: 0
Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles 基于第一性原理的 Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) 电子结构和光学特性研究
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07403-6
Xin Wang, Yijie Wang, Zhiyuan An, Dawei Lu, Huan Zhou, Yuqing Yang, Song Yang, Ying Bian

First-principles calculation was performed to explore the electronic structures and optical properties of transition metals (TM) doped SnO2 (TM=Mo, Ru, Rh, Pd, Ag), with the expectation of enhancing the performances of SnO2-based optical devices. The impacts of different initial-spin settings on the structure were tested and we find it does not affect the average net charge of Sn and O. After selecting a suitable doping concentration, Sn0.9375TM0.0625O2, we confirmed the stability of all doped systems using the formation energy analysis, find that Mo-doped SnO2 is the easiest to produce and Mo elements has the highest solubility. Analysis based two different calculation methods (GGA-PBE and HartreeFock Hartree-Fock) shows that all doped systems are direct-gap semiconductors and the band gap (spin up/spin down) is reduced comparing with the intrinsic. In the visible light region, all doped systems’ optical absorptions are red-shifted to lower-energy region comparing with pure. The reflectivity of Ag-doped SnO2 has the most excellent performance enhancement in the infrared region, indicating that have the potential for application of anti-infrared radiation electronic devices. Our study provided the theoretical foundation for the directional design and preparation of SnO2-based microelectronic and optoelectronic devices.

Graphical abstract

我们进行了第一性原理计算,以探索掺杂过渡金属(TM)的二氧化锡(TM=Mo、Ru、Rh、Pd、Ag)的电子结构和光学性质,从而提高基于二氧化锡的光学器件的性能。在选择了合适的掺杂浓度(Sn0.9375TM0.0625O2)后,我们利用形成能分析确认了所有掺杂体系的稳定性,发现钼掺杂的二氧化锡最容易生产,钼元素的溶解度最高。基于两种不同计算方法(GGA-PBE 和 HartreeFock 哈特里-福克)的分析表明,所有掺杂体系都是直接隙半导体,与本征体系相比,带隙(自旋上升/自旋下降)减小。在可见光区域,所有掺杂体系的光吸收都比纯体系红移到低能区。在红外区域,掺银 SnO2 的反射率具有最出色的增强性能,表明其具有应用于抗红外辐射电子器件的潜力。我们的研究为定向设计和制备基于SnO2的微电子和光电子器件提供了理论基础。 图文摘要
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引用次数: 0
Pressure-induced band gap shift and enhanced optical properties of quaternary Heusler TaAlCuCo: DFT study 压力诱导的四元 Heusler TaAlCuCo 带隙移动和增强的光学特性:DFT 研究
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07374-8
El Mustapha. Hrida, Soufiane. Bahhar, Abdellah. Tahiri, Mohamed Naji, Mohamed. Idiri

The following work presents a theoretical study on new quaternary Heusler compounds called TaAlCuCo under varying pressures from 0 to 100 GPa. The study comprehensively investigates the material's structural, elastic, mechanical, electronic, optical, and vibrational properties. The results reveal that as the applied pressure increases, the lattice parameters of TaAlCuCo decrease from 6.058465 to 5.476836 Å. Furthermore, the material exhibits desirable characteristics such as ductility, metallic bonding, and stability even under high pressure. Notably, TaAlCuCo demonstrates anisotropic behavior, indicating that its properties vary depending on the measurement direction. The study also observes a widening of the material's bandgap from 0.010 to 0.333 eV with increasing pressure, suggesting a decline in conductivity. Additionally, TaAlCuCo exhibits favorable optical properties, including a high refractive index, absorption, reflectivity, and conductivity, thereby indicating its potential as a UV filter and for use optoelectronic devices.

以下工作介绍了在 0 至 100 GPa 不同压力下对名为 TaAlCuCo 的新型四元 Heusler 化合物的理论研究。该研究全面考察了材料的结构、弹性、机械、电子、光学和振动特性。研究结果表明,随着施加压力的增加,TaAlCuCo 的晶格参数从 6.058465 Å 下降到 5.476836 Å。此外,即使在高压下,该材料也能表现出理想的特性,如延展性、金属键和稳定性。值得注意的是,TaAlCuCo 表现出各向异性,表明其特性随测量方向的不同而变化。研究还观察到,随着压力的增加,材料的带隙从 0.010 eV 扩大到 0.333 eV,这表明导电性有所下降。此外,TaAlCuCo 还具有良好的光学特性,包括高折射率、高吸收率、高反射率和高导电率,这表明它具有作为紫外线滤光器和光电器件的潜力。
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引用次数: 0
A Tamm-Fano resonance glucose sensor based on Cu and distributed bragg reflector plasmonic coupling interface in the near-infrared regime 基于铜和分布式布拉格反射器等离子体耦合界面的塔姆-法诺共振近红外葡萄糖传感器
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07396-2
Jayakrishnan Kulanthaivel, V. Hitaishi, Nandam Ashok

A sensor for the detection of glucose concentration in aqueous medium based on Tamm-Fano resonance is proposed in this research article. The presented sensor configuration mainly comprises of a thin layer of copper on top of a Distributed Bragg Reflector. Alternating layers of Gallium Arsenide with a high refractive index and Silicon dioxide with a low refractive index form the Distributed bragg reflector, respectively. For the detection of analyte such as glucose, a liquid cell has been introduced in between the Cu and Distributed bragg reflector structure. We used Ansys Lumerical software to analyse the sensor's near-infrared reflection spectrum (1000–2400 nm). The proposed sensor structure achieved a Sensitivity, Quality factor, Figure of Merit and Detection Limit of 831.32 nm/RIU, 152.52, 88.91 RIU−1 and 10–3 RIU, respectively. The proposed sensor structure shows promising results compared to the designs reported in the literature. The present study will be extremely useful for active and passive optoelectronic miniature devices in the future, making the proposed structure valuable not only for glucose detection but also for detecting a wide range of biomolecules and for gas sensing.

本研究文章提出了一种基于塔姆-法诺共振的水介质葡萄糖浓度检测传感器。所提出的传感器配置主要包括分布式布拉格反射器顶部的一薄层铜。高折射率的砷化镓和低折射率的二氧化硅交替层分别构成分布式布拉格反射器。为了检测葡萄糖等分析物,我们在铜和分布式布拉格反射器结构之间引入了一个液体电池。我们使用 Ansys Lumerical 软件分析了传感器的近红外反射光谱(1000-2400 nm)。所提出的传感器结构的灵敏度、品质因数、优越性和检测限分别达到了 831.32 nm/RIU、152.52、88.91 RIU-1 和 10-3 RIU。与文献报道的设计相比,拟议的传感器结构显示出良好的效果。本研究对未来的有源和无源微型光电器件极为有用,使所提出的结构不仅在葡萄糖检测方面有价值,而且在检测多种生物分子和气体传感方面也有价值。
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引用次数: 0
Optical soliton solutions and their nonlinear dynamics described by a novel time-varying spectral Hirota equation with variable coefficients 用具有可变系数的新型时变光谱广达方程描述的光学孤子解决方案及其非线性动力学
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07404-5
Xiuyan Wei, Shenwei Zong, Sheng Zhang

The celebrated Hirota equation has important applications in nonlinear optics and quantum physics. This paper proposes a new type of time-varying spectral Hirota (tvsH) equation with variable coefficients and constructs its soliton solutions by extending the Riemann–Hilbert (RH) method. Specifically, Lax representation of the tvsH equation is first provided, which consists of time-varying spectral matrices, and the corresponding RH problem is further established by analyzing the Lax pair. Then, by combining inverse scattering and the spatiotemporal evolution of matrix vector solutions, an explicit expression for n-soliton solution of the tvsH equation is constructed in the absence of reflection potential. In addition, the collision soliton dynamics of the tvsH equation under isospectral and non-isospectral conditions are analyzed by modulating the time-varying coefficients. Most importantly, through the dynamic analysis of single and double solitons in the tvsH equation, we discover some new waveforms that have never been reported before, such as oscillating parabolic solitons and amplitude parabolic variation solitons. These waveforms may have significant theoretical and practical implications.

著名的广达方程在非线性光学和量子物理中有着重要的应用。本文提出了一种具有可变系数的新型时变谱 Hirota(tvsH)方程,并通过扩展黎曼-希尔伯特(RH)方法构建了其孤子解。具体来说,首先提供了由时变谱矩阵组成的 tvsH 方程的 Lax 表示,并通过分析 Lax 对进一步建立了相应的 RH 问题。然后,结合反向散射和矩阵矢量解的时空演化,构建了无反射势时 tvsH 方程 n 孤子解的明确表达式。此外,还通过调制时变系数分析了等谱和非等谱条件下 tvsH 方程的碰撞孤子动力学。最重要的是,通过对 tvsH 方程中单孤子和双孤子的动力学分析,我们发现了一些以前从未报道过的新波形,如振荡抛物线孤子和振幅抛物线变化孤子。这些波形可能具有重要的理论和实践意义。
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引用次数: 0
Enhancing elemental detection and characterization of magnetically confined water residue plasma through laser-induced breakdown spectroscopy 通过激光诱导击穿光谱加强磁约束水残留等离子体的元素检测和表征
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07410-7
Mamoona Tazmeen, Khurram Siraj, Muhammad Shahzad Abdul Rahim, Saba Mushtaq, Sami Ulhaq, Maria Afsar, Farhad Ullah, Muhammad Ishfaq

This research explores the use of laser-induced breakdown spectroscopy to detect elements in water residue. This research focuses on inducing plasma on pelletized water residue samples via a pulsed Neodymium-doped yttrium aluminum garnet (Nd:YAG) nanosecond laser with a wavelength of 1064 nm and energy of 100 mJ. The LIBS measurements were performed without and with a magnetic field of 0.8 T. Magnetic discs were used to create a magnetic field of 0.8 T. The presence of different elements (Ca, Mg, Fe, Cr, Mn, As, C, Li, Sr, Ba, Ti, K, O, N, and Si) was confirmed by examining the plasma emission spectra obtained from LIBS analysis. The results show that LIBS successfully detected toxic and heavy metals in water residues. Notably, the presence of a magnetic field affects the plasma properties such that the electron temperature and electron number density increase with increasing magnetic field. The Joule heating effect and the magnetic confinement effect are responsible for the increase in the plasma properties. The improved spectroscopic outcomes are associated with the magnetic confinement of water residue plasma, supported by the affirmation of thermal beta βt, which is less than one for all samples.

这项研究探讨了如何利用激光诱导击穿光谱来检测水渣中的元素。这项研究的重点是通过波长为 1064 nm、能量为 100 mJ 的脉冲掺钕钇铝石榴石(Nd:YAG)纳秒激光在颗粒状水渣样品上诱导等离子体。通过检查 LIBS 分析获得的等离子体发射光谱,确认了不同元素(Ca、Mg、Fe、Cr、Mn、As、C、Li、Sr、Ba、Ti、K、O、N 和 Si)的存在。结果表明,LIBS 成功地检测出了水残留物中的有毒重金属。值得注意的是,磁场的存在会影响等离子体的特性,例如电子温度和电子数密度会随着磁场的增加而增加。焦耳加热效应和磁约束效应是等离子体特性增加的原因。所有样品的热ββt都小于1,这证实了水残留等离子体的磁约束作用与光谱结果的改善有关。
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引用次数: 0
Innovative double perovskite: unveiling the dynamical stability, optoelectronic, magnetic and transport properties of Ba2CrWO6 for thermoelectric and optical applications 创新型双包晶:揭示 Ba2CrWO6 在热电和光学应用中的动态稳定性、光电、磁性和传输特性
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07415-2
M. Hamdi Cherif, M. C. Terkhi, L. Beldi, M. Houari, B. Bouadjemi, S. Haid, M. Matougui, T. Lantri, S. Bentata, S. Mesbah, B. Bouhafs

This research provides a comprehensive investigation of the double perovskite compound Ba2CrWO6, emphasizing its structural, electronic, magnetic, thermal, optical, and elastic properties. Analysis revealed that Ba2CrWO6 exhibits a direct half-metallic gap of 1.05 eV along the (X–X) direction, accompanied by a net magnetic moment of 2.00 μB, significantly influenced by the presence of chromium. In terms of optical characteristics, Ba2CrWO6 demonstrated high absorption rates, indicating its potential applications in optical devices, particularly in ultraviolet (UV) light detection, photodetectors, and UV lasers. Furthermore, the elasticity study indicated that this compound possesses weak brittleness, facilitating handling during manufacturing processes. Density Functional Theory (DFT) calculations, using the full-potential linearized augmented plane wave (FP-LAPW) method, employed the generalized gradient approximation (GGA), modified Trans-Blaha (TB-mBJ) approach. Additionally, the GGA + U method, which includes the Hubbard correction term (U), was utilized to address strong electron correlation effects within the compound. The spin–orbit coupling (SOC) was included to see its effects on the total and partial densities of states, but the results are almost similar to calculations without spin orbit coupling.

本研究对双包晶化合物 Ba2CrWO6 进行了全面研究,重点关注其结构、电子、磁性、热学、光学和弹性特性。分析表明,Ba2CrWO6 沿(X-X)方向呈现出 1.05 eV 的直接半金属隙,同时还具有 2.00 μB 的净磁矩,这在很大程度上受到铬的影响。在光学特性方面,Ba2CrWO6 表现出很高的吸收率,这表明它在光学设备,特别是紫外线(UV)检测、光电探测器和紫外激光器方面具有潜在的应用价值。此外,弹性研究表明,这种化合物具有弱脆性,有利于在制造过程中进行处理。密度泛函理论(DFT)计算使用了全电位线性化增强平面波(FP-LAPW)方法,并采用了广义梯度近似(GGA)和改进的跨布拉哈(TB-mBJ)方法。此外,还采用了包含哈伯德修正项(U)的 GGA + U 方法,以解决化合物内部的强电子相关效应。为了了解自旋轨道耦合(SOC)对总态密度和部分态密度的影响,还加入了自旋轨道耦合,但计算结果与没有自旋轨道耦合的计算结果几乎相似。
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引用次数: 0
Recent progress of indium-bearing group-III nitrides and devices: a review 含铟 III 族氮化物和器件的最新进展:综述
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07459-4
Yixun He, Linhao Li, Jiaying Xiao, Liwei Liu, Guoqiang Li, Wenliang Wang

During the past decades, group-III nitrides have emerged as a new impetus for the development of semiconductor industry and attracted significant attentions in different fields. Among them, indium-bearing group-III nitrides, such as InGaN, InAlN and their quaternary alloy InAlGaN show an adjustable bandgap in wide range including visible spectrum and ultraviolet spectrum, and their excellent electronic properties have been predicted by theoretical calculations. Therefore, indium-bearing group-III nitrides demonstrate great potential as solid lighting and photoelectric detection materials. However, the growth of high-quality indium-bearing group-III nitrides is hindered by the phase segregation of indium component and the lattice mismatch between substrate and epitaxial layer. Tremendous efforts have been paid to solve these issues, and remarkable results have been achieved accordingly. This review mainly focuses on the impressive results of theoretical calculation on properties of indium-bearing group-III nitrides and the breakthroughs in their epitaxial growth, together with the development of electron devices and photoelectric devices based on indium-bearing group-III nitrides. Based on the recent progress, the prospective for the future evolution of indium-bearing group-III nitrides and devices is speculated ultimately. This review provides a guideline for better understanding of the development of indium-bearing group-III nitrides and devices.

在过去几十年中,III 族氮化物已成为半导体工业发展的新动力,并在不同领域引起了广泛关注。其中,含铟Ⅲ族氮化物,如 InGaN、InAlN 及其四元合金 InAlGaN,在包括可见光谱和紫外光谱在内的宽范围内显示出可调带隙,其优异的电子特性已被理论计算所预测。因此,含铟 III 族氮化物作为固体照明和光电检测材料具有巨大的潜力。然而,高质量含铟Ⅲ族氮化物的生长受到铟成分相分离以及基底和外延层之间晶格不匹配的阻碍。为了解决这些问题,人们付出了巨大的努力,并取得了令人瞩目的成果。本综述主要关注含铟Ⅲ族氮化物性质理论计算的重要成果及其外延生长的突破性进展,以及基于含铟Ⅲ族氮化物的电子器件和光电器件的发展。根据最新进展,最终推测了含铟Ⅲ族氮化物和器件的未来发展前景。本综述为更好地了解含铟Ⅲ族氮化物和器件的发展提供了指导。
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引用次数: 0
First principles quantum analysis of the structural, electronic, optical, spintronic, and mechanical properties of doped half-Heusler compounds for green energy applications 对用于绿色能源应用的掺杂半休斯勒化合物的结构、电子、光学、自旋电子和机械特性进行第一原理量子分析
IF 3 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-09-12 DOI: 10.1007/s11082-024-07372-w
Zeesham Abbas, Shafaat Hussain Mirza, Abdelmohsen A. Nassani, Amna Parveen, Muhammad Aslam

First-principles computations have been employed to investigate the structural, electronic, magneto-optical, and elastic features of Half-Heusler compounds Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) by implementing the FP-LAPW technique in the WIEN2K software. The electronic features (DOS and band dispersions) have been explored, considering the tight association between the d/f-states of Ni/Ho/Zr-atoms. The results calculated by GGA + U approximation indicate that Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) exhibit metallic properties. The ({varepsilon }_{2}(omega )) spectra demonstrate that Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) exhibit substantial photon absorption throughout a wide range of energies (∼1.0 to ∼6.0 eV). These compounds have low reflectivity towards incident photons and reflect around 45% of incident photons throughout the full energy spectrum. Ho1-xZrxNiSb (x = 37.5%) exhibit the highest magnetic moment among Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) due to hybridization of Ho [({4f}^{11})], Ni [({3d}^{8})], and Zr [({4d}^{2})] localized orbitals. These materials have great potential as candidates for future spintronic applications. Moreover, it has been observed that these half-Heusler compounds possess mechanical stability as they satisfy the Born stability criterion. The mechanical features of Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) are analyzed using elastic metrics such as Pugh’s ratio and Young’s modulus. Furthermore, the examination of Pugh’s ratio and Cauchy's pressure reveals that these half-Heusler compounds exhibit a brittle nature.

通过在 WIEN2K 软件中实施 FP-LAPW 技术,利用第一性原理计算研究了半休斯勒化合物 Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) 的结构、电子、磁光和弹性特征。考虑到 Ni/Ho/Zr 原子的 d/f 态之间的紧密联系,对电子特征(DOS 和带辐散)进行了探索。通过 GGA + U 近似计算得出的结果表明,Ho1-xZrxNiSb(x = 12.5%,25% & 37.5%)具有金属特性。({varepsilon }_{2}(omega )) 光谱表明,Ho1-xZrxNiSb(x = 12.5%、25% & 37.5%)在很宽的能量范围内(∼1.0 至∼6.0 eV)表现出大量的光子吸收。这些化合物对入射光子的反射率较低,在整个能谱范围内可反射约 45% 的入射光子。由于Ho [({4f}^{11})]、Ni [({3d}^{8})]和Zr [({4d}^{2})]局部轨道的杂化,Ho1-xZrxNiSb(x = 37.5%)在Ho1-xZrxNiSb(x = 12.5%,25% & 37.5%)中表现出最高的磁矩。这些材料作为未来自旋电子应用的候选材料具有巨大的潜力。此外,人们还观察到这些半休斯勒化合物具有机械稳定性,因为它们满足博恩稳定性标准。利用普氏比和杨氏模量等弹性指标分析了 Ho1-xZrxNiSb(x = 12.5%,25% & 37.5%)的机械特性。此外,对 Pugh's ratio 和 Cauchy's pressure 的研究表明,这些半休斯勒化合物具有脆性。
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引用次数: 0
期刊
Optical and Quantum Electronics
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