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Enhanced Multi-Layer Graphene-Metal Terahertz Biosensor with Machine Learning Optimization for Early-Stage Breast Cancer Detection 基于机器学习优化的增强型多层石墨烯金属太赫兹生物传感器用于早期乳腺癌检测
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-24 DOI: 10.1007/s11664-025-12489-z
Hussein A. Elsayed, Ahmed Mehaney, Amuthakkannan Rajakannu, Jacob Wekalao, Haifa A. Alqhtani, May Bin-Jumah, Pelluce Kabarokole

This study presents a surface plasmon resonance (SPR) biosensor design that integrates graphene-coated resonators with multi-metallic layers (Au, Ag, Cu, Al) for an enhanced breast cancer biomarker detection in the terahertz frequency range. Computational modelling using COMSOL Multiphysics software demonstrates exceptional performance metrics, including sensitivity’s values reaching 500 GHz/RIU, figure-of-merit up to 5.263 RIU−1, and detection accuracy of 10.526 across the operational frequency range of 0.1–0.6 THz. In addition, the biosensor’s performance is further optimized through locally weighted linear regression (LWLR) machine learning algorithms, achieving prediction accuracies with R2 values ranging from 86% to 93% for various operational parameters including graphene chemical potential (0.1–0.9 eV) and incident angles (0–80°). The electromagnetic field analysis reveals maximum energy confinement at 0.25 THz, with reflectance values stabilizing between 72% and 76% under optimal conditions. This innovative approach addresses critical limitations of conventional mammography and invasive biopsy procedures, offering a noninvasive, highly sensitive platform for detecting breast cancer biomarkers (CA 15-3, HER2, circulating tumor DNA) from picomolar to femtomolar concentrations, potentially revolutionizing early-stage breast cancer screening protocols.

本研究提出了一种表面等离子体共振(SPR)生物传感器设计,该传感器集成了石墨烯涂层谐振器和多金属层(Au, Ag, Cu, Al),用于在太赫兹频率范围内增强乳腺癌生物标志物检测。使用COMSOL Multiphysics软件的计算建模显示了卓越的性能指标,包括灵敏度值达到500 GHz/RIU,性能值高达5.263 RIU−1,在0.1-0.6 THz的工作频率范围内检测精度为10.526。此外,通过局部加权线性回归(LWLR)机器学习算法进一步优化了生物传感器的性能,在包括石墨烯化学势(0.1-0.9 eV)和入射角(0-80°)在内的各种操作参数下,实现了R2值在86%至93%之间的预测精度。电磁场分析表明,在0.25 THz处能量约束最大,在最佳条件下反射率稳定在72% ~ 76%之间。这种创新的方法解决了传统乳房x线摄影和侵入性活检程序的关键局限性,提供了一种非侵入性、高灵敏度的平台,用于检测从皮摩尔到飞摩尔浓度的乳腺癌生物标志物(CA 15-3、HER2、循环肿瘤DNA),可能会彻底改变早期乳腺癌筛查方案。
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引用次数: 0
Dielectric Properties of Flexible Poly(vinylidene fluoride) Nanocomposite Films with Two-Dimensional Nb2CTx MXene Filler 二维Nb2CTx MXene填料柔性聚偏氟乙烯纳米复合薄膜的介电性能
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-23 DOI: 10.1007/s11664-025-12485-3
Alexey Tsyganov, Andrei Alferov, Natalia Morozova, Olga Grapenko, Artur Asoyan, Alexander Gorokhovsky, Nikolay Gorshkov

Two-dimensional transition metal carbides (MXenes) have shown great promise for developing flexible polymer nanocomposites with high dielectric constant. A critical challenge lies in balancing high dielectric constant with low dielectric loss, which is governed by the electrical conductivity of the nanofiller. This study investigates two-dimensional Nb2CTx MXene as a promising low-conductivity filler for achieving this balance. Nanocomposites of poly(vinylidene fluoride) (PVDF) containing 5–30 wt.% Nb2CTx were prepared and characterized by x-ray diffraction, scanning electron microscopy, and simultaneous thermal analysis (TGA-DSC). The dielectric properties were studied by impedance spectroscopy over a temperature range from −50°C to 130°C. The nanocomposite with 30 wt.% Nb2CTx exhibited a high dielectric constant (ε’ ≈94) with a concurrently low dielectric loss tangent (tan δ ≈0.2) at 10 kHz. While the dielectric constant values were comparable to those of nanocomposites with previously studied MXene fillers, such as Ti3C2Tx or V2CTx, the dielectric losses were significantly lower, highlighting the advantage of the two-dimensional Nb2CTx filler. The temperature-dependent dielectric response was primarily dominated by the PVDF matrix, regardless of filler concentration. These findings underscore the potential of two-dimensional Nb2CTx MXene for designing advanced flexible dielectric films with tailored dielectric properties.

二维过渡金属碳化物(MXenes)在开发高介电常数柔性聚合物纳米复合材料方面具有广阔的前景。一个关键的挑战在于平衡高介电常数和低介电损耗,这是由纳米填料的导电性决定的。本研究研究了二维Nb2CTx MXene作为实现这种平衡的有前途的低电导率填料。制备了含5-30 wt.% Nb2CTx的聚偏氟乙烯(PVDF)纳米复合材料,并通过x射线衍射、扫描电镜和热重分析(TGA-DSC)对其进行了表征。在−50°C到130°C的温度范围内,用阻抗谱法研究了介电性能。含有30 wt.% Nb2CTx的纳米复合材料在10 kHz时具有较高的介电常数(ε′≈94)和较低的介电损耗正切(tan δ≈0.2)。虽然其介电常数值与先前研究的MXene填料(如Ti3C2Tx或V2CTx)相当,但介电损耗显著降低,突出了二维Nb2CTx填料的优势。温度相关的介电响应主要由PVDF基质主导,而与填料浓度无关。这些发现强调了二维Nb2CTx MXene在设计具有定制介电性能的先进柔性介电薄膜方面的潜力。
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引用次数: 0
Enhancing High-Precision Copper Ink Deposition through DIW: Process Parameter Optimization for Electronic Applications 通过DIW提高高精度铜墨沉积:电子应用的工艺参数优化
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-23 DOI: 10.1007/s11664-025-12476-4
Vivek Kumar Gupta, Narendra Kumar

Direct ink writing (DIW) is an additive manufacturing technique that enables the deposition of conductive liquid materials for electronic applications. However, achieving continuous micron-scale tracks with consistent track width and electrical properties poses a critical challenge essential for the reliability of electrical circuits. This study examines the deposition of copper-based conductive ink utilizing an in-house-developed DIW setup. The objective is to optimize process parameters to enhance track width (TW) accuracy and sheet resistance (SR). The process parameters, including stand-off distance, extrusion multiplier, nozzle diameter, and print speed, were investigated for their effect on tracks and electrical performance using response surface methodology (RSM). Multi-objective optimization was utilized to define quantitative relationships between process variables and performance metrics. The findings indicate that linear, quadratic, and interaction terms significantly affect TW and SR. The predicted TW and SR values derived from Pareto-optimized parameters strongly correlate with experimental results, indicating a high level of predictive accuracy. A functional circuit was fabricated as a case study to demonstrate the practical applicability of the deposited tracks, integrating various electronic components for DC voltage regulation. Results highlight the significance of optimizing process parameters in producing high-quality conductive tracks using DIW for advanced electronic applications.

直接墨水书写(DIW)是一种增材制造技术,可以沉积导电液体材料用于电子应用。然而,实现具有一致磁道宽度和电学性能的连续微米级磁道对电路的可靠性提出了至关重要的挑战。本研究考察了利用内部开发的DIW装置沉积铜基导电油墨。目标是优化工艺参数,以提高轨道宽度(TW)精度和片材电阻(SR)。利用响应面法(RSM)研究了工艺参数,包括隔离距离、挤压倍增器、喷嘴直径和打印速度对轨迹和电气性能的影响。采用多目标优化方法确定工艺变量与性能指标之间的定量关系。结果表明,线性项、二次项和交互项显著影响TW和SR,由pareto优化参数得到的预测TW和SR值与实验结果密切相关,表明预测精度较高。并制作了一个功能电路作为案例研究,以证明所沉积的轨道集成各种电子元件进行直流电压调节的实际适用性。研究结果强调了优化工艺参数对利用DIW生产高质量导电磁道的重要性。
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引用次数: 0
Structure, Magnetism, and Transport Properties in Hexagonal LaMnO3 六方LaMnO3的结构、磁性和输运性质
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-23 DOI: 10.1007/s11664-025-12473-7
Junran Li, Haochen Wang, Haiou Wang

The physical properties of perovskite manganite with hexagonal structure is of interest for its additional functionalities. However, unlike LaMnO3 with orthorhombic and rhombohedral phases, which has been extensively studied, LaMnO3 with hexagonal structure is not typically investigated. This work systematically investigates the structure, magnetism, and transport properties of hexagonal LaMnO3. Magnetization measurements of the hexagonal LaMnO3 reveal a magnetic transition with a Curie temperature (TC) of 245 K, distinct from the Néel temperature (TN) ≈140 K of orthorhombic LaMnO3. Resistivity measurements indicate a metal-insulator transition near TC. Under a 6 T field, the sample exhibits a negative magnetoresistance (−MR) of 56.11% at 242 K and maintained a significant MR effect over a wide temperature range, which was attributed to the synergistic effects of spin-polarized tunneling, sample inhomogeneity, Jahn–Teller distortion, and double exchange interaction. The electrical transport behavior at high temperatures follows the variable range hopping model. The significant MR effect over a wide temperature range appears in the hexagonal LaMnO3, highlighting the potential for spintronics applications.

具有六方结构的钙钛矿锰矿的物理性质因其附加的功能而引起人们的兴趣。然而,与具有正方和菱形相的LaMnO3不同,具有六边形结构的LaMnO3并没有得到广泛的研究。本文系统地研究了六方LaMnO3的结构、磁性和输运性质。磁化测量结果表明,六方LaMnO3的居里温度(TC)为245 K,不同于正交LaMnO3的nsamel温度(TN)≈140 K。电阻率测量表明在TC附近有金属绝缘体转变。在6 T磁场下,样品在242 K时表现出56.11%的负磁阻(- MR),并在较宽的温度范围内保持了显著的磁阻效应,这是自旋极化隧道效应、样品不均匀性、Jahn-Teller畸变和双交换相互作用的协同作用所致。高温下的电输运行为遵循变范围跳变模型。六方LaMnO3在宽温度范围内具有显著的MR效应,突出了自旋电子学应用的潜力。
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引用次数: 0
A First-Principles Study of the Structural, Electronic, and Optical Properties of Ti3C2, V2C, and Nb2C MXenes Ti3C2、V2C和Nb2C MXenes结构、电子和光学性质的第一性原理研究
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-23 DOI: 10.1007/s11664-025-12487-1
Abdul Waheed Kaka Khell, Zulfiqar Ali Shah, Ather Hassan, Syed Zafar Ilyas, Sayed Ali Khan

This study provides a detailed analysis of the electronic and optical characteristics of 2D TiC-based MXenes using complex density functional theory (DFT) computational techniques. The study examines the impact of surface functionalization on the performance of significant transition metal MXenes, specifically Ti3C2, V2C, and Nb2C, in energy storage applications. The results show that these materials retain metallic properties crucial for optimal electrical conductivity. Ti3C2, V2C, and Nb2C reveal significant optical activity, as evidenced by their unique refractive indices and absorption coefficients, with plasma edge values observed at 0.1 eV, 0.5 eV, and 0.3 eV, respectively. Ti3C2 functions with an indirect bandgap, which makes it especially well-suited for infrared photodetection and thermal imaging, according to the investigation of band structures. V2C and Nb2C indicate potential for supercapacitor applications, attributed to their rapid charge transfer capabilities facilitated by d-orbitals above the Fermi level. Our analysis emphasizes the materials’ applicability for solar cell technology by highlighting the critical roles of the anisotropy of the dielectric constant and the overlap between the transmittance and absorption bands. These results highlight the innovative potential of TiC-based MXenes in optoelectronic devices and next-generation energy storage solutions, opening the door for future uses in various technological fields, such as sensors, semiconductor manufacturing, and renewable energy harvesting.

Graphical Abstract

本研究使用复密度泛函理论(DFT)计算技术详细分析了二维tic基MXenes的电子和光学特性。该研究考察了表面功能化对重要过渡金属MXenes(特别是Ti3C2、V2C和Nb2C)在储能应用中的性能的影响。结果表明,这些材料保留了对最佳导电性至关重要的金属性质。Ti3C2、V2C和Nb2C具有明显的光学活性,其独特的折射率和吸收系数分别在0.1 eV、0.5 eV和0.3 eV处观测到等离子体边缘值。根据带结构的研究,Ti3C2具有间接带隙,这使得它特别适合红外光探测和热成像。V2C和Nb2C表明了超级电容器应用的潜力,这归功于它们在费米能级以上的d轨道促进的快速电荷转移能力。我们的分析通过强调介电常数的各向异性以及透射带和吸收带之间的重叠的关键作用,强调了材料在太阳能电池技术中的适用性。这些结果突出了基于tic的MXenes在光电器件和下一代储能解决方案中的创新潜力,为传感器、半导体制造和可再生能源收集等各种技术领域的未来应用打开了大门。图形抽象
{"title":"A First-Principles Study of the Structural, Electronic, and Optical Properties of Ti3C2, V2C, and Nb2C MXenes","authors":"Abdul Waheed Kaka Khell,&nbsp;Zulfiqar Ali Shah,&nbsp;Ather Hassan,&nbsp;Syed Zafar Ilyas,&nbsp;Sayed Ali Khan","doi":"10.1007/s11664-025-12487-1","DOIUrl":"10.1007/s11664-025-12487-1","url":null,"abstract":"<div><p>This study provides a detailed analysis of the electronic and optical characteristics of 2D TiC-based MXenes using complex density functional theory (DFT) computational techniques. The study examines the impact of surface functionalization on the performance of significant transition metal MXenes, specifically Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Nb<sub>2</sub>C, in energy storage applications. The results show that these materials retain metallic properties crucial for optimal electrical conductivity. Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Nb<sub>2</sub>C reveal significant optical activity, as evidenced by their unique refractive indices and absorption coefficients, with plasma edge values observed at 0.1 eV, 0.5 eV, and 0.3 eV, respectively. Ti<sub>3</sub>C<sub>2</sub> functions with an indirect bandgap, which makes it especially well-suited for infrared photodetection and thermal imaging, according to the investigation of band structures. V<sub>2</sub>C and Nb<sub>2</sub>C indicate potential for supercapacitor applications, attributed to their rapid charge transfer capabilities facilitated by d-orbitals above the Fermi level. Our analysis emphasizes the materials’ applicability for solar cell technology by highlighting the critical roles of the anisotropy of the dielectric constant and the overlap between the transmittance and absorption bands. These results highlight the innovative potential of TiC-based MXenes in optoelectronic devices and next-generation energy storage solutions, opening the door for future uses in various technological fields, such as sensors, semiconductor manufacturing, and renewable energy harvesting.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"54 12","pages":"11014 - 11025"},"PeriodicalIF":2.5,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145479780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanoarchitectonics of Surface Insulation Layer of Lamellar FeSiAl Powder via Acetic Acid Passivation and Optimization of Magnetic Properties of Soft Magnetic Composites 醋酸钝化层状fesal粉末表面绝缘层的纳米结构及软磁复合材料磁性能的优化
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-22 DOI: 10.1007/s11664-025-12475-5
Rongjian Cui, Xianbao Zhang, Jun Wang, Li Liu, Zhifang Gao, Huaqin Huang

With the extensive application of third-generation semiconductor devices in the drive motors of new energy vehicles, soft magnetic composites (SMCs) have attracted much attention owing to their excellent direct current (DC) bias characteristics and high saturation magnetic induction intensity. However, SMCs still face the “permeability-loss” trade-off dilemma in high-frequency and high-power density applications. In this study, an environmentally friendly acetic acid passivation strategy was innovatively adopted to in situ generate a uniform and continuous Al2O3 insulating layer on the surface of flaky FeSiAl powders. By systematically regulating the acetic acid passivation time (20–100 min), FeSiAl–Al2O3 SMCs with different Al2O3 coating characteristics were prepared, and their magnetic properties were characterized in detail. The experimental results show that when the acetic acid passivation time is 60 min, the FeSiAl–Al2O3 SMCs achieve a synergistic breakthrough in ultra-high permeability (97.6 @2 MHz), ultra-low power loss (93.6 kW/m3 @50 mT/100 kHz), and strong DC bias stability (>70%71.98 Oe) simultaneously, showing excellent comprehensive magnetic properties. This study provides new ideas and technical support for the development of high-performance and green-manufactured SMCs, and is expected to achieve more efficient electromagnetic energy conversion in high-frequency and high-power density application scenarios.

随着第三代半导体器件在新能源汽车驱动电机中的广泛应用,软磁复合材料因其优异的直流偏置特性和高饱和磁感应强度而备受关注。然而,在高频和高功率密度应用中,SMCs仍然面临“磁导率损失”的权衡困境。本研究创新性地采用环境友好型醋酸钝化策略,在片状fesal粉末表面原位生成均匀连续的Al2O3绝缘层。通过系统调节醋酸钝化时间(20 ~ 100 min),制备了具有不同Al2O3涂层特性的fesal - Al2O3 SMCs,并对其磁性能进行了详细表征。实验结果表明,当醋酸钝化时间为60 min时,FeSiAl-Al2O3 SMCs同时协同突破了超高磁导率(97.6 @2 MHz)、超低功耗(93.6 kW/m3 @50 mT/100 kHz)和强直流偏置稳定性(>70%71.98 Oe),表现出优异的综合磁性能。本研究为高性能、绿色制造SMCs的发展提供了新的思路和技术支撑,有望在高频、高功率密度应用场景下实现更高效的电磁能量转换。
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引用次数: 0
Coupled Piezocatalysis and Photocatalysis in Melt-Quenched Bi2VO5.5 for Dye Degradation 熔融淬灭Bi2VO5.5的耦合压电催化和光催化降解染料
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-19 DOI: 10.1007/s11664-025-12419-z
Manish Kumar, Akshay Gaur, Abhishek Shukla, Sobhy M. Ibrahim, Rahul Vaish, Anuruddh Kumar

This study highlights the coupling of photocatalytic and piezocatalytic activity, potentially improving the efficacy of synthesis under both solar and visible light conditions. The melt-quench technique was employed to synthesize a single-phase Bi2VO5.5 (BV) sample. The orthorhombic Bi2VO5.5 phase was established using Raman spectroscopy and x-ray diffraction. Analysis via scanning electron microscopy demonstrated the irregular morphology of the synthesized Bi2VO5.5. X-ray photoelectron spectroscopy revealed the different elemental oxidation states that were present. During the synergetic piezo-photocatalysis experiment under visible light in methylene blue dye, degradation efficiency of (sim )63% within 180 min was achieved. The kinetic rate constant was investigated in relation to the concentration of the dye. The kinetic rate constants for the BV sample under sunlight were 0.01168 min−1 and 0.02183 min−1 for photocatalysis in 90 min and piezo-photocatalysis in 30 min, respectively.

这项研究强调了光催化和压电催化活性的耦合,潜在地提高了在太阳能和可见光条件下的合成效率。采用熔体淬火技术合成了单相Bi2VO5.5 (BV)样品。利用拉曼光谱和x射线衍射确定了正交Bi2VO5.5相。扫描电镜分析表明合成的Bi2VO5.5形貌不规则。x射线光电子能谱揭示了存在的不同元素氧化态。在可见光下亚甲基蓝染料的协同压电光催化实验中,降解效率为(sim ) 63% within 180 min was achieved. The kinetic rate constant was investigated in relation to the concentration of the dye. The kinetic rate constants for the BV sample under sunlight were 0.01168 min−1 and 0.02183 min−1 for photocatalysis in 90 min and piezo-photocatalysis in 30 min, respectively.
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引用次数: 0
Sustainable Engineering of FAPbI3 Perovskite Solar Cells via Green Solvent Processing and Fluorinated Interfacial Passivation 绿色溶剂工艺和氟化界面钝化制备FAPbI3钙钛矿太阳能电池的可持续工程研究
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-18 DOI: 10.1007/s11664-025-12462-w
Abhishek Kumar Chauhan, Avinash Vishwakarma, Ramashanker Gupta, Swapnil Barthwal

We report a sustainable and efficient route for the fabrication of formamidinium lead iodide (FAPbI3) perovskite solar cells (PSCs) via a green solvent-based two-step deposition process. In this method, PbI2 is dissolved in dimethyl sulfoxide (DMSO), a less toxic solvent than traditional dimethylformamide (DMF), and spin-coated, followed by the deposition of FAI from isopropanol (IPA). Furthermore, surface passivation using a fluorinated interlayer, 4F-phenethylammonium iodide (PEAI), improves device morphology and charge transport, resulting in a power conversion efficiency (PCE) of 19.61.%. Comprehensive structural, optical, and electrical characterizations confirm enhanced crystallinity, reduced trap density, and suppressed hysteresis in treated devices. This environmentally benign and industrially scalable process paves the way for the commercialization of high-performance, low-toxicity perovskite photovoltaics.

Graphical abstract

我们报道了一种可持续和高效的途径,通过绿色溶剂基两步沉积工艺制备了碘化甲醛铅(FAPbI3)钙钛矿太阳能电池(PSCs)。在这种方法中,PbI2溶解在二甲亚砜(DMSO)中,这是一种比传统的二甲甲酰胺(DMF)毒性更小的溶剂,并自旋涂覆,然后由异丙醇(IPA)沉积FAI。此外,使用氟化中间层4f -苯乙基碘化铵(PEAI)进行表面钝化,改善了器件形态和电荷输运,使功率转换效率(PCE)达到19.61%。全面的结构、光学和电学表征证实了处理后器件的结晶度增强、陷阱密度降低和迟滞抑制。这种环保且工业化可扩展的工艺为高性能、低毒性钙钛矿光伏电池的商业化铺平了道路。图形抽象
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引用次数: 0
Dissociation Energy Calculations of Multivacancies in Monolayer Gallium Nitride 单层氮化镓中多空位的解离能计算
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-17 DOI: 10.1007/s11664-025-12457-7
Asih Melati, Nurul Fajariah, Dian Putri Hastuti, Sholihun Sholihun

The structural stability of multivacancies in monolayer gallium nitride has been studied using density functional theory (DFT) with the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof for the exchange–correlation functional. The supercell consisting of 72 atomic sites is used to model the multivacancies, with all atoms in the supercell relaxed during optimization. The multivacancies are created by removing a pair of Ga–N atoms sequentially from the center of the supercell, following the part-of-hexagonal-ring method. The multivacancies modeled are monovacancy to hexadecavacancy. The stability of multivacancies is analyzed through the formation and dissociation energies. From the calculated energies, we conclude that hexa- and decavacancies are stable multivacancies, indicating that multivacancies in monolayer GaN tend to agglomerate to hexa- and decavacancies. To show the effect of atomic relaxation, we compare our DFT results with the dangling bond counting model, which ignores atomic relaxation. The symmetry of each defective system is discussed.

Graphical Abstract

利用密度泛函理论(DFT)和Perdew-Burke-Ernzerhof交换相关泛函的广义梯度近似(GGA),研究了单层氮化镓中多空位的结构稳定性。采用由72个原子位组成的超级单体来模拟多空位,在优化过程中,超级单体中的所有原子都是松弛的。根据部分六边形环法,从超级单体中心依次移除一对Ga-N原子,从而产生多空位。多空位模型从单空位到十六进制空位。通过形成能和离解能分析了多空位的稳定性。从计算得到的能量来看,六空位和十空位是稳定的多空位,表明单层氮化镓中的多空位倾向于聚集成六空位和十空位。为了显示原子弛豫的影响,我们将DFT结果与忽略原子弛豫的悬空键计数模型进行了比较。讨论了各缺陷系统的对称性。图形抽象
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引用次数: 0
Comparative Study of Thermoelectric Behavior in NiO Thin Films Deposited at Varying Pressures 不同压力下NiO薄膜热电行为的比较研究
IF 2.5 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-10-17 DOI: 10.1007/s11664-025-12453-x
Satyendra Pratap Singh, S. Gaurav, Venkatesh Mishra, Vishal Singh Chandel

Nickel oxide and aluminum-doped zinc oxide thin films were successfully deposited using pulsed laser deposition. Two nickel oxide thin films were grown at deposition pressure of 10 mTorr (≈ 1.33 Pa) and 20 mTorr (≈ 2.66 Pa). The prepared NiO thin film was successfully characterized using x-ray diffraction, ultraviolet (UV) spectroscopy, and Hall measurement techniques. The thermoelectric measurements were carried out using an in-house-developed thermoelectric setup. The Seebeck coefficient values for the nickel oxide thin films prepared at 20 mTorr and 10 mTorr were found to be nearly the same, at approximately 0.018 mV/K. The power factors at 20 mTorr and 10 mTorr for the nickel oxide thin films were estimated to be 0.00008424 mW cm−1 K−2 and 0.0000312 mW cm−1 K−2, and the figure of merit was estimated as 0.125 and 0.046, respectively.

Graphical abstract

利用脉冲激光沉积技术成功制备了氧化镍和掺铝氧化锌薄膜。在10 mTorr(≈1.33 Pa)和20 mTorr(≈2.66 Pa)的沉积压力下生长了两层氧化镍薄膜。利用x射线衍射、紫外光谱和霍尔测量技术对制备的NiO薄膜进行了表征。热电测量使用内部开发的热电装置进行。在20 mTorr和10 mTorr下制备的氧化镍薄膜的塞贝克系数值几乎相同,约为0.018 mV/K。在20 mTorr和10 mTorr下,氧化镍薄膜的功率因数分别为0.00008424 mW cm−1 K−2和0.0000312 mW cm−1 K−2,其优值分别为0.125和0.046。图形抽象
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引用次数: 0
期刊
Journal of Electronic Materials
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