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Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysis 利用碳纳米带(8-CNB)负载的晚期第二排过渡金属(TM)单原子催化剂在电解水过程中进行氢氧演化
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-25 DOI: 10.1016/j.mssp.2024.109139
Abdulrahman Allangawi , Shimna Biju , Remabai Balachandran , Khurshid Ayub , Mazhar Amjad Gilani , Muhammad Imran , Tariq Mahmood
Production of high purity of hydrogen and oxygen via water electrolysis is setback by the high overpotential associated with water splitting. In this regard, herein the use of late second-row transition metal (TM) doped carbon nano-belt (8-CNB) as single atom catalysts for water electrolysis is investigated via density functional theory (DFT) calculations. The unique unsaturated belt-shaped structure of 8-CNB introduces functional sites that are suitable for TM anchoring. As such, the designed catalysts have shown high stability. The high stability was found to originate from the chemisorption of the metals to the support, as confirmed by the quantum theory of atoms in molecules (QTAIM) analysis. Moreover, the doped structures have shown low frontier molecular orbitals gap (HOMO-LUMO Egap) values, indicating sufficient electrical conductivities, which is desirable in water electrolysis to facilitate the transfer of electrons. Furthermore, the catalytic activity results have shown that the Ru@8-CNB and Rh@8-CNB systems are highly active towards the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Results have shown that Ru@8-CNB exhibits a low ΔGH value of 0.12 eV towards the HER, while Rh@8-CNB revealed a low overpotential value of 0.63 V towards the OER. The proposed SACs have catalytic activities that are competitive to the highly active Pt(III) catalyst and they are advantageous in their high atom percentage efficiency as SACs.
通过电解水来生产高纯度的氢气和氧气,会因水分子分裂时产生的高过电位而受到影响。为此,本文通过密度泛函理论(DFT)计算,研究了晚期第二排过渡金属(TM)掺杂碳纳米带(8-CNB)作为单原子催化剂用于水电解的情况。8-CNB 独特的不饱和带状结构引入了适合 TM 固定的功能位点。因此,所设计的催化剂具有很高的稳定性。分子中原子量子理论(QTAIM)分析证实,这种高稳定性源于金属对载体的化学吸附作用。此外,掺杂结构显示出较低的前沿分子轨道间隙(HOMO-LUMO Egap)值,表明具有足够的导电性,这在水电解中有利于电子的转移。此外,催化活性结果表明,Ru@8-CNB 和 Rh@8-CNB 系统分别对氢进化反应(HER)和氧进化反应(OER)具有很高的活性。结果表明,Ru@8-CNB 在氢进化反应中表现出 0.12 eV 的低 ΔGH 值,而 Rh@8-CNB 在氧进化反应中表现出 0.63 V 的低过电位值。所提出的 SAC 具有与高活性铂(III)催化剂竞争的催化活性,而且它们作为 SAC 具有原子百分比效率高的优势。
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引用次数: 0
Experimental analysis and low-damage machining strategy for composite ultrasonic vibration-assisted grinding of silicon carbide based on DA-MLP-NSGA-II algorithm 基于 DA-MLP-NSGA-II 算法的碳化硅复合超声振动辅助磨削实验分析和低损伤加工策略
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-24 DOI: 10.1016/j.mssp.2024.109146
Chenwei Dai , Qihui Cheng , Qing Miao , Zhen Yin , Ming Zhang , Jiajia Chen
At present, because of the lack of ultrasonic composite vibration assisted grinding mechanism, neural network optimization algorithm (NNOA) is used to optimize the processing results. In NNOA, multi-layer perceptron (MLP) neural network model and non-dominated sorting genetic algorithm-II (NSGA-II) are very efficient and accurate methods. In this paper, based on the measurement and analysis of the specific ultrasonic vibration device, the CUVAG experiments on silicon carbide (SiC) ceramic were carried out to investigate the influence of processing parameters on the grinding forces, the ground surface roughness and morphology, and the subsurface damage. Then, the brittle-ductile removal behavior of hard-and-brittle materials could be revealed according to the above analysis. After that, MLP model and NSGA-II were utilized to predict and optimize the processing results in CUVAG. The results show that the grinding forces are basically constant, the surface quality deteriorates, and the subsurface damage increases with increased axial vibration amplitude and workpiece infeed speed, but all fluctuate with enlarged wheel speed, and turns at the inflection point of brittle-ductile transition with increased elliptic vibration amplitude. The fitting goodness R2 of the established MLP neural network prediction model is between 0.94 and 0.975, and the process parameters calculated by the NSGA-II optimization algorithm are verified. With optimized processing parameters, the grinding forces are reduced by about 13 %, the surface roughness is reduced to Ra0.037 μm (by 29 %), and the depth of subsurface damage is reduced by 68 %.
目前,由于缺乏超声波复合振动辅助磨削机制,因此采用神经网络优化算法(NNOA)来优化加工结果。在 NNOA 中,多层感知器(MLP)神经网络模型和非支配排序遗传算法-II(NSGA-II)是非常高效和精确的方法。本文基于特定超声振动装置的测量和分析,对碳化硅(SiC)陶瓷进行了 CUVAG 实验,研究了加工参数对磨削力、磨削表面粗糙度和形貌以及表面下损伤的影响。然后,根据上述分析揭示了硬脆材料的脆-韧性去除行为。随后,利用 MLP 模型和 NSGA-II 对 CUVAG 的加工结果进行了预测和优化。结果表明,随着轴向振幅和工件进给速度的增加,磨削力基本不变,表面质量下降,表面下损伤增加,但随着砂轮速度的增大,磨削力有所波动,并随着椭圆振幅的增大在脆-韧性转变的拐点处出现转折。所建立的 MLP 神经网络预测模型的拟合优度 R2 在 0.94 至 0.975 之间,并验证了 NSGA-II 优化算法计算出的工艺参数。通过优化加工参数,磨削力降低了约 13%,表面粗糙度降低到 Ra0.037 μm(降低了 29%),表面下损伤深度降低了 68%。
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引用次数: 0
Ag2O-supported FePO4 heterojunctions: Facile fabrication and fast visible-light carbon dioxide photoreduction into methanol with superb recyclability Ag2O支撑的FePO4异质结:简易制备和在可见光下将二氧化碳快速光生成甲醇,并具有极佳的可回收性
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-24 DOI: 10.1016/j.mssp.2024.109160
Gamal Hassan Sewify , Soliman I. El-Hout
The conversion of carbon dioxide (CO2) into clean fuels using semiconductor materials represents a sustainable and environmentally advantageous approach to energy generation. Extensive research is underway to develop robust and enduring photocatalysts for this purpose. This research focused on the synthesis of visible-light-responsive 1.0–4.0 wt% Ag2O-decorated FePO4 (FPO) nanocomposites using a surfactant-assisted sol-gel method and evaluated their ability to catalyze the photoconversion of CO2 into methanol. The addition of trace amounts of Ag2O expanded their visible-light absorption range, improved charge isolation, and enhanced mobility of photoexcited charges. This resulted in a bandgap reduction from 3.14 eV in pure FPO to 1.98 eV. Additionally, the surface structure examination revealed the production of mesoporous nanocomposites with a surface area ranging from 103 to 119 m2/g. Furthermore, a controlled dosage of 3 % Ag2O-FPO at 1.6 g/L produced CH3OH with a yield of 1612 μM g−1 after 9 h of illumination, approximately 2.2 times higher than the pure FPO. This stable and reusable heterojunction maintains 94 % of its initial performance after 5 cycles. This research highlights the potential of phosphates-based heterojunctions for producing sustainable fuels under visible illumination conditions.
利用半导体材料将二氧化碳(CO2)转化为清洁燃料是一种可持续的、对环境有利的能源生产方式。目前正在进行广泛的研究,以开发用于这一目的的坚固耐用的光催化剂。本研究采用表面活性剂辅助溶胶-凝胶法合成了可见光响应度为 1.0-4.0 wt% 的 Ag2O 装饰 FePO4(FPO)纳米复合材料,并评估了它们催化 CO2 光转化为甲醇的能力。痕量 Ag2O 的加入扩大了其可见光吸收范围,改善了电荷隔离,并增强了光激发电荷的流动性。这使得带隙从纯 FPO 的 3.14 eV 降至 1.98 eV。此外,表面结构检查显示,生成的介孔纳米复合材料的表面积在 103 至 119 m2/g 之间。此外,3 % Ag2O-FPO 的控制用量为 1.6 g/L,在光照 9 小时后产生的 CH3OH 产率为 1612 μM g-1,比纯 FPO 高出约 2.2 倍。这种稳定且可重复使用的异质结在循环 5 次后仍能保持 94% 的初始性能。这项研究凸显了基于磷酸盐的异质结在可见光照明条件下生产可持续燃料的潜力。
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引用次数: 0
Understanding graphyne; theoretical insights and its optoelectronic behaviour 了解石墨;理论见解及其光电行为
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-24 DOI: 10.1016/j.mssp.2024.109113
Dani George , H.R. Chandan , R. Shwetharani , M. Faisal , Jahir Ahmed , Farid A. Harraz , R. Geetha Balakrishna
Two-dimensional Graphynes (GYs) exhibit extraordinary properties, owing to the highly conjugated doubly and triply bonded carbon atoms in the hexagonal lattice. Recently, γ-GYs have attracted tremendous interest due to its exciting electrical and optical properties and it is necessary to comprehend these properties for future research in this field. This review focus on discussing the fundamental chemistry of the combination of sp and sp2 hybridization in GYs that contributes to its unique properties, particularly opto electrochemical properties of GYs. A detailed track record against a set of properties for developing efficient GYs based materials will help us look ahead in the right direction. The theoretical analysis of the electronic band structure of GYs, stability in relation to sp hybridization, experimental techniques used to tune their optical bandgap, and to improve mobility and carrier lifetimes, are covered in this review. The review then lists the merits of using GYs in various photo and electrochemical applications. Finally, current difficulties and future prospects for using these materials for the specified purpose are discussed.
二维石墨炔(GYs)由于在六方晶格中存在高度共轭的双键和三键碳原子而表现出非凡的特性。最近,γ-GYs 因其令人兴奋的电学和光学特性引起了人们的极大兴趣,因此有必要了解这些特性,以便今后在该领域开展研究。这篇综述将重点讨论γ-GYs 中sp 和 sp2 杂化结合的基本化学性质,这种化学性质有助于形成其独特的性质,尤其是γ-GYs 的光电化学性质。针对开发基于 GYs 的高效材料的一系列特性的详细跟踪记录将有助于我们朝着正确的方向前进。本综述介绍了 GYs 电子能带结构的理论分析、与 sp 杂化有关的稳定性、用于调整其光带隙以及提高迁移率和载流子寿命的实验技术。然后,综述列举了在各种光电和电化学应用中使用 GYs 的优点。最后,还讨论了将这些材料用于特定用途的当前困难和未来前景。
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引用次数: 0
A room temperature ZnO:Ga NWs&NSs/MEMS H2S gas sensor 室温 ZnO:Ga NWs&NSs/MEMS H2S 气体传感器
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-23 DOI: 10.1016/j.mssp.2024.109149
Chun-Wei Huang, Chia-Ying Wu, Ting-Jen Hsueh
This study uses nanotechnology, MEMS technology and doping technology to produce a room temperature ZnO:Ga H2S gas sensor with a nanowires hybrid nanosheets (NWs&NSs) structure. ZnO:Ga NWs&NSs is fabricated by adding gallium nitrate hydrate (GNH) to an aqueous solution to grow ZnO nanowires (NWs). The results for SEM show that ZnO NWs grow on the sensing material but e non-IDE regions have a nanosheet structure. EDS results show that Ga element is almost doped in the ZnO nanosheets. XRD analysis shows that the diffraction peaks for the ZnO:Ga NWs&NSs are attributed to lanes of the Wurtzite hexagonal. In terms of the gas sensing characteristics of the ZnO:Ga NWs&NSs/MEMS sensor, it has a greater sensor response than a ZnO NWs/MEMS and a ZnO thin film/MEMS gas sensor at room temperature with a H2S concentration of 0.8 ppm. The average response time is 22.4 s and the recovery time is 16.8 s for a ZnO:Ga NWs&NSs/MEMS gas sensor that operates at room temperature with a 0.4 ppm H2S ambiance. The ZnO:Ga NWs&NSs/MEMS gas sensor is also less sensitive to CO, CO2, H2 and SO2. These experimental results show the ZnO:Ga NWs&NSs/MEMS H2S gas sensor is stable, reproducible and selective.
本研究利用纳米技术、微机电系统技术和掺杂技术制备了一种具有纳米线混合纳米片(NWs&NSs)结构的室温 ZnO:Ga H2S 气体传感器。ZnO:Ga NWs&NSs 是通过在水溶液中加入硝酸镓水合物(GNH)来生长 ZnO 纳米线(NWs)而制成的。扫描电子显微镜(SEM)结果表明,ZnO 纳米线生长在传感材料上,但非IDE 区域具有纳米片状结构。EDS 结果显示,氧化锌纳米片中几乎掺杂了镓元素。XRD 分析表明,ZnO:Ga NWs&NSs 的衍射峰归因于渥兹六方的车道。就 ZnO:Ga NWs&NSs/MEMS 传感器的气体传感特性而言,在室温条件下,当 H2S 浓度为 0.8 ppm 时,它比 ZnO NWs/MEMS 和 ZnO 薄膜/MEMS 气体传感器具有更高的传感响应。ZnO:Ga NWs&NSs/MEMS 气体传感器在室温和 0.4 ppm H2S 环境中工作时,平均响应时间为 22.4 秒,恢复时间为 16.8 秒。ZnO:Ga NWs&NSs/MEMS 气体传感器对 CO、CO2、H2 和 SO2 的敏感度也较低。这些实验结果表明,ZnO:Ga NWs&NSs/MEMS H2S 气体传感器具有稳定性、可重复性和选择性。
{"title":"A room temperature ZnO:Ga NWs&NSs/MEMS H2S gas sensor","authors":"Chun-Wei Huang,&nbsp;Chia-Ying Wu,&nbsp;Ting-Jen Hsueh","doi":"10.1016/j.mssp.2024.109149","DOIUrl":"10.1016/j.mssp.2024.109149","url":null,"abstract":"<div><div>This study uses nanotechnology, MEMS technology and doping technology to produce a room temperature ZnO:Ga H<sub>2</sub>S gas sensor with a nanowires hybrid nanosheets (NWs&amp;NSs) structure. ZnO:Ga NWs&amp;NSs is fabricated by adding gallium nitrate hydrate (GNH) to an aqueous solution to grow ZnO nanowires (NWs). The results for SEM show that ZnO NWs grow on the sensing material but e non-IDE regions have a nanosheet structure. EDS results show that Ga element is almost doped in the ZnO nanosheets. XRD analysis shows that the diffraction peaks for the ZnO:Ga NWs&amp;NSs are attributed to lanes of the Wurtzite hexagonal. In terms of the gas sensing characteristics of the ZnO:Ga NWs&amp;NSs/MEMS sensor, it has a greater sensor response than a ZnO NWs/MEMS and a ZnO thin film/MEMS gas sensor at room temperature with a H<sub>2</sub>S concentration of 0.8 ppm. The average response time is 22.4 s and the recovery time is 16.8 s for a ZnO:Ga NWs&amp;NSs/MEMS gas sensor that operates at room temperature with a 0.4 ppm H<sub>2</sub>S ambiance. The ZnO:Ga NWs&amp;NSs/MEMS gas sensor is also less sensitive to CO, CO<sub>2</sub>, H<sub>2</sub> and SO<sub>2</sub>. These experimental results show the ZnO:Ga NWs&amp;NSs/MEMS H<sub>2</sub>S gas sensor is stable, reproducible and selective.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109149"},"PeriodicalIF":4.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection 通过(TB-mBJ)方法研究岩盐 MgSxO1-x 三元合金的热力学稳定性和光电特性:用于紫外线探测
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-23 DOI: 10.1016/j.mssp.2024.109136
Miloud Benchehima , Nadir Hassani , Kada Benchikh , Hamza Abid
In this work, we investigated the thermodynamic stability and optoelectronic properties of MgSxO1-x (0≤x ≤ 1) ternary alloys in rock salt phase. These properties have been carefully described using the full-potential linearized augmented plane wave (FP-LAPW) formalism within the framework of density functional theory (DFT). Structural properties and total energies of MgSxO1-x ternaries have been calculated using generalized gradient approximation of Wu and Cohen (WC-GGA) approach for different concentrations (x). It is found that the calculated lattice constant of MgSxO1-x ternaries increases with increasing sulfur (S) concentrations while its bulk modulus decreases. Based on the regular solution model, we have determined the thermodynamic stability of MgSxO1-x. In addition to (WC-GGA), we used the Becke-Johnson approach modified by Tran-Blaha (TB-mBJ). To explore the potential of MgSxO1-x ternary alloys in rock salt phase for optoelectronic applications, we have calculated and analyzed their optical properties in detail in the energy range of 0–50 eV. Our obtained results predict that MgSxO1-x ternary alloys can be effectively used in optical devices operating in the ultraviolet (UV) spectrum.
在这项工作中,我们研究了岩盐相 MgSxO1-x (0≤x ≤ 1) 三元合金的热力学稳定性和光电特性。我们在密度泛函理论(DFT)框架内采用全电位线性化增强平面波(FP-LAPW)形式对这些性质进行了仔细描述。利用吴和科恩的广义梯度近似(WC-GGA)方法计算了不同浓度(x)的 MgSxO1-x 三元体的结构特性和总能。结果发现,随着硫(S)浓度的增加,计算得到的 MgSxO1-x 三元体的晶格常数也随之增加,而其体积模量则有所降低。根据正则溶液模型,我们确定了 MgSxO1-x 的热力学稳定性。除了(WC-GGA)之外,我们还使用了经 Tran-Blaha 修正的贝克-约翰逊方法(TB-mBJ)。为了探索岩盐相 MgSxO1-x 三元合金在光电应用方面的潜力,我们详细计算并分析了它们在 0-50 eV 能量范围内的光学特性。结果表明,MgSxO1-x 三元合金可以有效地应用于紫外(UV)光谱下的光学设备。
{"title":"Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection","authors":"Miloud Benchehima ,&nbsp;Nadir Hassani ,&nbsp;Kada Benchikh ,&nbsp;Hamza Abid","doi":"10.1016/j.mssp.2024.109136","DOIUrl":"10.1016/j.mssp.2024.109136","url":null,"abstract":"<div><div>In this work, we investigated the thermodynamic stability and optoelectronic properties of MgS<sub>x</sub>O<sub>1-x</sub> (0≤x ≤ 1) ternary alloys in rock salt phase. These properties have been carefully described using the full-potential linearized augmented plane wave (FP-LAPW) formalism within the framework of density functional theory (DFT). Structural properties and total energies of MgS<sub>x</sub>O<sub>1-x</sub> ternaries have been calculated using generalized gradient approximation of Wu and Cohen (WC-GGA) approach for different concentrations (x). It is found that the calculated lattice constant of MgS<sub>x</sub>O<sub>1-x</sub> ternaries increases with increasing sulfur (S) concentrations while its bulk modulus decreases. Based on the regular solution model, we have determined the thermodynamic stability of MgS<sub>x</sub>O<sub>1-x</sub>. In addition to (WC-GGA), we used the Becke-Johnson approach modified by Tran-Blaha (TB-mBJ). To explore the potential of MgS<sub>x</sub>O<sub>1-x</sub> ternary alloys in rock salt phase for optoelectronic applications, we have calculated and analyzed their optical properties in detail in the energy range of 0–50 eV. Our obtained results predict that MgS<sub>x</sub>O<sub>1-x</sub> ternary alloys can be effectively used in optical devices operating in the ultraviolet (UV) spectrum.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109136"},"PeriodicalIF":4.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Multi-crack spatial propagation evolution analysis of 3D-TSV under thermal-electric-mechanical coupling field 热-电-机耦合场下 3D-TSV 的多裂纹空间传播演化分析
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109128
Kaihong Hou , Zhengwei Fan , Yonggui Chen , Shufeng Zhang , Yashun Wang , Xun Chen
As an interconnected microstructure, Through-Silicon Via (TSV) play a vital role in three-dimension (3D) chip. With the improvement of interconnection density, the reliability problems origin from interface crack initiation and propagation become increasingly prominent. In this study, the effects of the crack type, crack propagation direction, current magnitude and direction on the spatial characteristic of crack propagation under thermal-electric-mechanical coupling field is deeply investigated based on 3D J-integral-based fracture mechanics method. Results shows that: 1) Crack J-integral is consistent with the variation of ambient temperature and positively correlated with the current magnitude; 2) When the current direction is same as crack propagation direction, electron holes will gradually accumulate at crack tip, which can accelerate the crack propagation rate; 3) Different cracks will present different morphological characteristics, the shell pattern cracks can be found at RDL-SiO2 and Si-SiO2 cracks, and the internal cracks TSV-Cu present irregular trapezoidal shape. Relevant result is hope to provide certain references for the reliability analysis and optimal design of TSV.
硅通孔(TSV)作为一种互连微结构,在三维(3D)芯片中发挥着至关重要的作用。随着互连密度的提高,源于界面裂纹引发和传播的可靠性问题日益突出。本研究基于三维 J 积分断裂力学方法,深入研究了热-电-机耦合场下裂纹类型、裂纹扩展方向、电流大小和方向对裂纹扩展空间特性的影响。结果表明1)裂纹J积分与环境温度变化一致,与电流大小正相关;2)当电流方向与裂纹扩展方向一致时,电子空穴会逐渐在裂纹尖端聚集,从而加快裂纹扩展速度;3)不同裂纹会呈现不同的形态特征,RDL-SiO2和Si-SiO2裂纹中会出现贝壳状裂纹,TSV-Cu内部裂纹呈现不规则梯形。希望相关结果能为 TSV 的可靠性分析和优化设计提供一定的参考。
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引用次数: 0
Electronically tunable Z-scheme GaS/AlSb heterojunction and its optical properties 电子可调谐 Z 型 GaS/AlSb 异质结及其光学特性
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109141
Xintong Lv, Lijun Luan, Liuyang Han, Yanyan Zhao, Guohai Li, Li Duan
This work investigates the geometric structure, electronic and optical properties of the GaS/AlSb van der Waals heterojunction (vdwH) using first-principles density functional theory (DFT) calculations. The investigation reveals that the pristine GaS/AlSb heterojunction, featuring a 3.40 Å interlayer distance, exhibits the utmost structural stability. Furthermore, this junction displays a narrowed band gap in comparison to its constituent monolayers, thereby facilitating the efficient generation and excitation of photogenerated carriers. The heterojunction belongs to the Z-scheme heterojunction in Type-II, which is more conducive to the enhancement of the redox capability of the heterostructure. The GaS/AlSb heterojunction has a higher Ultraviolet Rays (UV) absorption coefficient, which is valuable for applications in the field of UV photodetectors. Upon the application of both an electric field and strain to the GaS/AlSb van der Waals heterostructure (vdwH), it is found the band gap size of the heterojunction, and the direction of electron transfer can be effectively regulated. The light absorption coefficient and absorption range of heterojunctions can be improved to some extent by applying external strains, which can effectively improve the optical performance of the heterojunction. This study can provide a theoretical basis for the application of GaS/AlSb vdwH in future optoelectronic devices.
这项研究利用第一原理密度泛函理论(DFT)计算方法研究了 GaS/AlSb 范德华异质结(vdwH)的几何结构、电子和光学特性。研究发现,原始 GaS/AlSb 异质结的层间距离为 3.40 Å,具有极高的结构稳定性。此外,与组成它的单层相比,这个结的带隙变窄了,从而促进了光生载流子的有效产生和激发。该异质结属于第二类 Z 型异质结,更有利于增强异质结构的氧化还原能力。GaS/AlSb 异质结具有更高的紫外线(UV)吸收系数,在紫外线光电探测器领域具有重要的应用价值。在对 GaS/AlSb 范德瓦尔斯异质结构(vdwH)施加电场和应变后,发现异质结的带隙大小和电子转移方向可以得到有效调节。通过施加外部应变可以在一定程度上改善异质结的光吸收系数和吸收范围,从而有效提高异质结的光学性能。本研究可为 GaS/AlSb vdwH 在未来光电器件中的应用提供理论依据。
{"title":"Electronically tunable Z-scheme GaS/AlSb heterojunction and its optical properties","authors":"Xintong Lv,&nbsp;Lijun Luan,&nbsp;Liuyang Han,&nbsp;Yanyan Zhao,&nbsp;Guohai Li,&nbsp;Li Duan","doi":"10.1016/j.mssp.2024.109141","DOIUrl":"10.1016/j.mssp.2024.109141","url":null,"abstract":"<div><div>This work investigates the geometric structure, electronic and optical properties of the GaS/AlSb van der Waals heterojunction (vdwH) using first-principles density functional theory (DFT) calculations. The investigation reveals that the pristine GaS/AlSb heterojunction, featuring a 3.40 Å interlayer distance, exhibits the utmost structural stability. Furthermore, this junction displays a narrowed band gap in comparison to its constituent monolayers, thereby facilitating the efficient generation and excitation of photogenerated carriers. The heterojunction belongs to the Z-scheme heterojunction in Type-II, which is more conducive to the enhancement of the redox capability of the heterostructure. The GaS/AlSb heterojunction has a higher Ultraviolet Rays (UV) absorption coefficient, which is valuable for applications in the field of UV photodetectors. Upon the application of both an electric field and strain to the GaS/AlSb van der Waals heterostructure (vdwH), it is found the band gap size of the heterojunction, and the direction of electron transfer can be effectively regulated. The light absorption coefficient and absorption range of heterojunctions can be improved to some extent by applying external strains, which can effectively improve the optical performance of the heterojunction. This study can provide a theoretical basis for the application of GaS/AlSb vdwH in future optoelectronic devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109141"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Investigation of the growth temperature of AlGaAs barrier layer on optical and crystal quality of InGaAs/AlGaAs multi-quantum wells and AlGaAs single layer grown by molecular beam epitaxy (MBE) 研究 AlGaAs 阻挡层的生长温度对分子束外延 (MBE) 法生长的 InGaAs/AlGaAs 多量子阱和 AlGaAs 单层的光学和晶体质量的影响
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109140
Simin Liu , Lin Shang , Shufang Ma , Bocang Qiu , Zhi Yang , Haitao Feng , Junzhao Zhang , Ruisi Cheng , Bo Li , Bingshe Xu
The effect of growth temperature on the crystal quality and optical properties of InGaAs/AlGaAs multiple quantum wells (MQWs) with AlGaAs barriers was studied. The AlGaAs layers and InGaAs/AlGaAs MQWs were grown using molecular beam epitaxy (MBE). High-resolution X-ray diffraction (HRXRD) and photoluminescence (PL) were employed to assess the interface smoothness and optical properties of the materials. HRXRD analysis reveals that increasing barrier growth temperature can lead to the degradation of interface quality, as well as the decrease in the indium content and well thickness in InGaAs/AlGaAs MQWs. But the PL integral signal which is the integration of the PL spectral intensity, and represents the normalized photon number produced by the PL process increase instead. The AlGaAs single layer analysis reveals increasing temperature can increase its crystal quality and interfaces smoothness, leading to enhanced radiation recombination efficiency.
研究了生长温度对带有 AlGaAs 势垒的 InGaAs/AlGaAs 多量子阱(MQW)的晶体质量和光学特性的影响。AlGaAs 层和 InGaAs/AlGaAs MQW 采用分子束外延 (MBE) 技术生长。高分辨率 X 射线衍射 (HRXRD) 和光致发光 (PL) 被用来评估材料的界面光滑度和光学特性。HRXRD 分析表明,阻挡层生长温度的升高会导致 InGaAs/AlGaAs MQWs 的界面质量下降、铟含量和阱厚度减少。但聚光积分信号(即聚光光谱强度的积分,代表聚光过程产生的归一化光子数)反而会增加。对 AlGaAs 单层的分析表明,温度升高可以提高其晶体质量和界面光滑度,从而提高辐射重组效率。
{"title":"Investigation of the growth temperature of AlGaAs barrier layer on optical and crystal quality of InGaAs/AlGaAs multi-quantum wells and AlGaAs single layer grown by molecular beam epitaxy (MBE)","authors":"Simin Liu ,&nbsp;Lin Shang ,&nbsp;Shufang Ma ,&nbsp;Bocang Qiu ,&nbsp;Zhi Yang ,&nbsp;Haitao Feng ,&nbsp;Junzhao Zhang ,&nbsp;Ruisi Cheng ,&nbsp;Bo Li ,&nbsp;Bingshe Xu","doi":"10.1016/j.mssp.2024.109140","DOIUrl":"10.1016/j.mssp.2024.109140","url":null,"abstract":"<div><div>The effect of growth temperature on the crystal quality and optical properties of InGaAs/AlGaAs multiple quantum wells (MQWs) with AlGaAs barriers was studied. The AlGaAs layers and InGaAs/AlGaAs MQWs were grown using molecular beam epitaxy (MBE). High-resolution X-ray diffraction (HRXRD) and photoluminescence (PL) were employed to assess the interface smoothness and optical properties of the materials. HRXRD analysis reveals that increasing barrier growth temperature can lead to the degradation of interface quality, as well as the decrease in the indium content and well thickness in InGaAs/AlGaAs MQWs. But the PL integral signal which is the integration of the PL spectral intensity, and represents the normalized photon number produced by the PL process increase instead. The AlGaAs single layer analysis reveals increasing temperature can increase its crystal quality and interfaces smoothness, leading to enhanced radiation recombination efficiency.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109140"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Fabrication of nickel-tetramine phthalocyanine-sugarcane pith graphene oxide composites for the efficient photocatalytic degradation of aniline blue and eosin B 制备用于高效光催化降解苯胺蓝和曙红 B 的镍-四胺酞菁-甘蔗髓氧化石墨烯复合材料
IF 4.2 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109142
Luo Shaohua , Tu Xinman , Li Jun
In this study, sugarcane pith was used to prepare graphene oxide (GO), and sugarcane pith graphene oxide (SPGO) was bonded to nickel-tetramine phthalocyanine (NiTAPc) to synthesize NiTAPc-SPGO. The NiTAPc-SPGO photocatalytic performance was evaluated by measuring aniline blue (AB) and eosin B (EB) photodegradation under xenon lamp irradiation. The effect of reaction conditions, such as dark storage conditions, with or without H2O2, on the photocatalytic degradation of these dyes was investigated. The materials were characterized using ultraviolet–visible (UV–vis) spectroscopy, Fourier transform infrared spectroscopy, UV–Vis diffuse reflectance spectroscopy, X-ray diffraction, electrochemical impedance spectroscopy, and scanning electron microscopy. Furthermore, a suitable mechanism for the NiTAPc-SPGO-mediated photocatalytic degradation of the dyes was proposed. The results showed that NiTAPc-SPGO had a higher degradation ability for EB (93.32 %) and for AB (84.79 %) in the presence of 1.5 mL H2O2. H2O2 and NiTAPc-SPGO showed synergistic effects, which accelerate the dye's degradation degree and rate. Under xenon lamp irradiation, the NiTAPc in NiTAPc-SPGO turned into the excited state, which disintegrated into hole–electron pairs. The NiTAPc-SPGO composite material showed lower circular impedance and resistivity and enhanced conductivity and ability to separate light-generated carriers than SPGO.
本研究利用甘蔗髓制备氧化石墨烯(GO),并将甘蔗髓氧化石墨烯(SPGO)与镍-四胺酞菁(NiTAPc)结合,合成了 NiTAPc-SPGO。通过测量氙灯照射下苯胺蓝(AB)和曙红 B(EB)的光降解情况,评估了 NiTAPc-SPGO 的光催化性能。研究了反应条件对这些染料光催化降解的影响,如黑暗储存条件、有无 H2O2。使用紫外可见光谱、傅立叶变换红外光谱、紫外可见漫反射光谱、X 射线衍射、电化学阻抗光谱和扫描电子显微镜对材料进行了表征。此外,还提出了 NiTAPc-SPGO 介导染料光催化降解的合适机制。结果表明,在 1.5 mL H2O2 的存在下,NiTAPc-SPGO 对 EB(93.32%)和 AB(84.79%)具有较高的降解能力。H2O2 和 NiTAPc-SPGO 具有协同作用,可加快染料的降解程度和速度。在氙灯照射下,NiTAPc-SPGO 中的 NiTAPc 进入激发态,分解成空穴电子对。与 SPGO 相比,NiTAPc-SPGO 复合材料的圆阻抗和电阻率更低,导电性和分离光产生的载流子的能力更强。
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Materials Science in Semiconductor Processing
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