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Shape-controlled embedded silver nanoparticles and nanopits in silicon substrates (100), (110), (111): A comparative study of potential SERS application 形状控制嵌入银纳米粒子和纳米粒子在硅衬底(100),(110),(111):潜在的SERS应用的比较研究
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-29 DOI: 10.1016/j.mssp.2026.110462
Anna Ermina , Artem Larin , Nikolay Solodovchenko , Danila Markov , Darina Krasilina , Nadejda Belskaya , Kristina Prigoda , Vladimir Bolshakov , Yuliya Zharova
This study reports an efficient, simple, and cost-effective approach for synthesizing shape-controlled silver nanoparticles (AgNPs) embedded in the subsurface layer of single-crystal silicon (c-Si), as well as nanopits in c-Si. The synthesis is based on a galvanic displacement reaction in an aqueous AgNO3:HF solution, followed by high-temperature annealing at 1100 °C in a pure water vapor for 180 min. The optical properties of the AgNPs embedded in c-Si were investigated by dark-field spectroscopy under p- and s-polarized illumination. The positions of the localized plasmon resonances were determined from the corresponding scattering spectra. The enhancement factors (EFs) of AgNPs and empty nanopits in silicon were evaluated using the finite element method as a function of their shape, period, and size, taking into account the dispersion of permittivity. AgNPs embedded in silicon exhibited numerical EFs of the order of 107109, while empty nanopits showed EFs of 102104. The functionality of these structures as surface-enhanced Raman scattering (SERS) substrates was investigated using an aqueous solution of the triphenylmethane brilliant green (BG) dye, a genotoxic and carcinogenic analyte. The limit of detection for BG concentration and the corresponding EFs were found to be 0.1 μM and 4.3×105 for the initial Ag island film, 10 pM and 107 for AgNPs embedded in c-Si, and 1 μM and 102 for empty nanopits in c-Si, respectively. Thus, AgNPs embedded in silicon show high sensitivity, making them promising candidates for future sensing technologies.
本研究报告了一种高效、简单、经济的方法来合成嵌入在单晶硅(c-Si)亚表层的形状控制银纳米颗粒(AgNPs),以及c-Si中的纳米颗粒。该合成基于AgNO3:HF水溶液中的电位移反应,然后在1100℃的纯水蒸气中高温退火180分钟。在p和s偏光下,用暗场光谱研究了嵌入c-Si的AgNPs的光学性质。根据相应的散射光谱确定了局域等离子体共振的位置。在考虑介电常数色散的情况下,利用有限元方法评估了硅中AgNPs和空纳米粒子的增强因子(EFs)作为其形状、周期和尺寸的函数。嵌入在硅中的AgNPs表现出107-109数量级的电场效应,而空纳米粒子表现出102-104数量级的电场效应。这些结构的功能作为表面增强拉曼散射(SERS)底物的研究使用三苯基甲烷亮绿(BG)染料的水溶液,一种遗传毒性和致癌分析物。对于初始Ag岛膜,BG浓度的检测限为0.1 μM和4.3×105;对于c-Si中嵌入的AgNPs,检测限为10 μM和~ 107;对于c-Si中的空纳米粒子,检测限为1 μM和~ 102。因此,嵌入在硅中的AgNPs显示出高灵敏度,使其成为未来传感技术的有希望的候选者。
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引用次数: 0
Reliability design of power modules: multi time sequence simulation of soldering warpage deformation and fatigue life prediction of solder layers 电源模块可靠性设计:焊接翘曲变形多时间序列仿真及焊料层疲劳寿命预测
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110474
Sheng Bi , Dao-Hang Li , Can-Pu Wang , Zemin Bu , Yun-Hui Mei
This paper mainly proposes a power module life prediction method based on the “testing – modeling – simulation – prediction” framework. Firstly, a multi time sequence simulation method for soldering warpage deformation and residual stress in power modules has been established, which is based on the Anand viscoplastic constitutive model. This approach resolves issues of warpage assessment deviation and abnormal localization of maximum residual stress caused by inaccurate material parameters. Secondly, a technical system encompassing “finite element modeling – identification of weak regions – extraction of damage parameters – fatigue life prediction” has been developed for power modules, providing crucial technical support for reliability assessment of power modules. Thirdly, a non-contact strain measurement technique based on the Digital Image Correlation method has been developed, along with the concurrent establishment of a supporting experimental platform. This effectively addresses the systematic errors caused by backlash in traditional displacement-controlled fatigue testing, as well as the technical bottleneck of insufficient measurement accuracy associated with contact-type mechanical extensometers.
本文主要提出了一种基于“试验-建模-仿真-预测”框架的电源模块寿命预测方法。首先,基于Anand粘塑性本构模型,建立了功率模块焊接翘曲变形和残余应力的多时间序列仿真方法。该方法解决了由于材料参数不准确引起的翘曲评估偏差和最大残余应力定位异常问题。其次,建立了电力模块“有限元建模-薄弱区域识别-损伤参数提取-疲劳寿命预测”的技术体系,为电力模块可靠性评估提供了关键技术支撑。第三,开发了基于数字图像相关法的非接触应变测量技术,并搭建了相应的实验平台。这有效地解决了传统位移控制疲劳试验中由于间隙引起的系统误差,以及接触式机械伸缩仪测量精度不足的技术瓶颈。
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引用次数: 0
Construction of S-scheme MoS2/g-C3N4 heterojunction on halloysite nanotubes for effective photocatalytic tetracycline degradation and H2 production 高岭土纳米管上S-scheme MoS2/g-C3N4异质结的构建及其对四环素的有效光催化降解和制氢
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110464
Xiaoting Chen , Xiaoyu Wang , Long Zhang , Junying Song , Qingbin Guo , Dengzheng Gao , Li Wang , Xiaolong Hu
In this study, a novel S-scheme MoS2/g-C3N4/halloysite ternary photocatalyst was successfully synthesized by high-temperature calcination method and one-pot hydrothermal strategy for photocatalytic tetracycline (TC) degradation and H2 evolution under visible light irradiation. The result revealed that MoS2/g-C3N4/halloysite-70% exhibited significantly enhanced photocatalytic performance for TC degradation, with an efficiency of up to 91.6% within 180 min. The corresponding reaction rate constant was 0.00988 min−1, which was 2.74 and 3.87 times higher than that of pure MoS2 (0.0036 min−1) and g-C3N4 (0.00255 min−1), respectively. Meanwhile, under simulated visible light conditions, MoS2/g-C3N4/halloysite-70% exhibited the highest H2 production rate (494.2 μmol g−1 h−1), which was approximately 5.84 times and 2.83 times higher than that of g-C3N4 and MoS2, respectively. The unique S-scheme MoS2/g-C3N4 heterojunction structure and the introduction of halloysite support were responsible for the notable enhancement of photocatalytic activity, primarily by promoting the separation and migration of photogenerated charge carriers, improving the light response capacity and retaining the higher redox ability. Furthermore, the intermediates of TC photocatalyzed by MoS2/g-C3N4/halloysite were identified via LC-MS. This study provides a new strategy for efficient photocatalytic H2 production and wastewater treatment based on the combination of mineral carrier and S-scheme heterojunction.
本研究采用高温煅烧法和一锅水热策略成功合成了新型S-scheme MoS2/g-C3N4/高岭土三元光催化剂,用于可见光下光催化四环素(TC)降解和析氢。结果表明,MoS2/g-C3N4/埃洛石-70%对TC的光催化性能有显著提高,在180 min内的光催化效率高达91.6%。相应的反应速率常数为0.00988 min−1,分别是纯二硫化钼(0.0036 min−1)和g-C3N4 (0.00255 min−1)的2.74和3.87倍。同时,在模拟可见光条件下,MoS2/g- c3n4 /埃洛石-70%的产氢率最高,为494.2 μmol g−1 h−1,分别是g- c3n4和MoS2的5.84倍和2.83倍。独特的S-scheme MoS2/g-C3N4异质结结构和高岭土载体的引入是光催化活性显著增强的原因,主要是通过促进光生载流子的分离和迁移,提高光响应能力和保持较高的氧化还原能力。此外,通过LC-MS鉴定了MoS2/g-C3N4/埃洛石光催化TC的中间体。本研究提供了一种基于矿物载体与s型异质结相结合的高效光催化制氢和废水处理新策略。
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引用次数: 0
A metal micro-dot array-based alignment-free flip-chip bonding technique for Micro-LED display fabrication 一种基于金属微点阵列的无对准倒装芯片键合技术
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110466
Chi Wang , Tianxi Yang , Yijian Zhou , Jiawei Yuan , Chenglong Guo , Xiongtu Zhou , Jie Sun , Qun Yan
Because of their remarkable performance, Micro-LEDs have attracted a lot of attention in the display sector in recent years. This has driven the development of devices towards smaller sizes and higher pixel densities, but it has also introduced difficult fabrication problems. Standard flip-chip bonding technology poses very strict requirement the precise alignment of ultra-high pixel density Micro-LEDs to their driver substrates during the bonding, whereas typical wafer bonding techniques need high temperatures and pressures. In order to overcome these obstacles, we propose a novel method that uses a high-density metal micro-dot array with a spot size of 2 μm and a pitch of 4 μm to achieve alignment-free bonding under low-temperature and low-pressure conditions. This method enables the fabrication of Micro-LED devices with a pixel size of 6 μm and a pitch of 9 μm. According to experimental results, a 100 % bonding yield was achieved at 225 °C and 75 N, which are much lower than those reported by literature, respectively. The viability of low-temperature, low-pressure alignment-free bonding for the fabrication of ultra-high pixel-density Micro-LED devices has been effectively confirmed by this study.
micro - led由于其卓越的性能,近年来在显示领域受到了广泛的关注。这推动了器件朝着更小尺寸和更高像素密度的方向发展,但它也引入了困难的制造问题。标准的倒装芯片键合技术对超高像素密度micro - led在键合过程中的精确对准要求非常严格,而典型的晶圆键合技术则需要高温和高压。为了克服这些障碍,我们提出了一种在低温低压条件下使用2 μm、4 μm间距的高密度金属微点阵列实现无对准键合的新方法。该方法可以制作像素尺寸为6 μm、间距为9 μm的Micro-LED器件。实验结果表明,在225℃和75 N条件下均能达到100%的成键率,远低于文献报道。该研究有效地证实了低温、低压无对准键合用于制造超高像素密度Micro-LED器件的可行性。
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引用次数: 0
Preparation of graphite carbon modified g-C3N4 photocatalysts by stepwise activation method and study on degradation performance for sulfamethoxazole 阶梯活化法制备石墨碳改性g-C3N4光催化剂及对磺胺甲恶唑的降解性能研究
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110432
Wanbin Hong , Qianming Lu , Hanyu Chen , Huikang Zhang , KunFeng Zhang
Graphite carbon-modified graphite nitride carbon (g-C3N4) exhibits potential application value in the degradation of antibiotic wastewater. In the study, a graphite carbon-modified g-C3N4 composite catalyst is synthesized by thermal condensation. The porous lamellar graphite carbon (SG) combines with g-C3N4, forming a composite material (SG-CN) with hierarchical structure. Under the condition of simulating visible light with Xenon lamp, the SG-CN can remove 92 % of sulfamethoxazole (SMX) in 120 min, displaying excellent sustainability and catalytic activity. Through a series of experiments and characterization, it has been proved that the enhanced photocatalytic performance arises from synergistic effects originating from the incorporation of activated graphite carbon. Its distinctive loose porous graphitized structure facilitates the formation of efficient charge transport pathways, thereby promoting electron transfer and shortening the migration distance of photogenerated electrons. In addition, the incorporation of carbon extends the response range of visible light. LC-MS identifies intermediate species and potential degradation routes of SMX. Quenching test indicates that •OH, h+ and •O2 radicals all participate in SMX degradation. Additionally, the photocatalyst shows broad-spectrum applicability to multiple sulfonamide antibiotics (degradation efficiencies >80 %), promoting universal applicability to sulfonamide-containing wastewater. These findings demonstrate that graphite modified g-C3N4 has good potential practical value in the antibiotic wastewater treatment.
石墨碳改性氮化石墨碳(g-C3N4)在抗生素废水的降解中具有潜在的应用价值。本研究采用热缩合法合成了石墨碳改性g-C3N4复合催化剂。多孔层状石墨碳(SG)与g-C3N4结合,形成具有层次结构的复合材料(SG- cn)。在氙灯模拟可见光条件下,SG-CN在120 min内可脱除92%的磺胺甲恶唑(SMX),表现出良好的可持续性和催化活性。通过一系列的实验和表征,证明了增强的光催化性能是由活性炭的掺入产生的协同效应引起的。其独特的松散多孔石墨化结构有利于形成有效的电荷传递途径,从而促进电子转移,缩短光生电子的迁移距离。此外,碳的加入扩大了可见光的响应范围。LC-MS鉴定了SMX的中间种类和潜在的降解途径。淬灭实验表明•OH、h+和•O2−自由基均参与SMX的降解。此外,该光催化剂对多种磺胺类抗生素具有广谱适用性(降解效率>; 80%),促进了对含磺胺类废水的普遍适用性。研究结果表明,石墨改性g-C3N4在抗生素废水处理中具有良好的潜在实用价值。
{"title":"Preparation of graphite carbon modified g-C3N4 photocatalysts by stepwise activation method and study on degradation performance for sulfamethoxazole","authors":"Wanbin Hong ,&nbsp;Qianming Lu ,&nbsp;Hanyu Chen ,&nbsp;Huikang Zhang ,&nbsp;KunFeng Zhang","doi":"10.1016/j.mssp.2026.110432","DOIUrl":"10.1016/j.mssp.2026.110432","url":null,"abstract":"<div><div>Graphite carbon-modified graphite nitride carbon (g-C<sub>3</sub>N<sub>4</sub>) exhibits potential application value in the degradation of antibiotic wastewater. In the study, a graphite carbon-modified g-C<sub>3</sub>N<sub>4</sub> composite catalyst is synthesized by thermal condensation. The porous lamellar graphite carbon (SG) combines with g-C<sub>3</sub>N<sub>4</sub>, forming a composite material (SG-CN) with hierarchical structure. Under the condition of simulating visible light with Xenon lamp, the SG-CN can remove 92 % of sulfamethoxazole (SMX) in 120 min, displaying excellent sustainability and catalytic activity. Through a series of experiments and characterization, it has been proved that the enhanced photocatalytic performance arises from synergistic effects originating from the incorporation of activated graphite carbon. Its distinctive loose porous graphitized structure facilitates the formation of efficient charge transport pathways, thereby promoting electron transfer and shortening the migration distance of photogenerated electrons. In addition, the incorporation of carbon extends the response range of visible light. LC-MS identifies intermediate species and potential degradation routes of SMX. Quenching test indicates that •OH, h<sup>+</sup> and •O<sub>2</sub><sup>−</sup> radicals all participate in SMX degradation. Additionally, the photocatalyst shows broad-spectrum applicability to multiple sulfonamide antibiotics (degradation efficiencies &gt;80 %), promoting universal applicability to sulfonamide-containing wastewater. These findings demonstrate that graphite modified g-C<sub>3</sub>N<sub>4</sub> has good potential practical value in the antibiotic wastewater treatment.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"207 ","pages":"Article 110432"},"PeriodicalIF":4.6,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081215","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
Atomistic simulation and experimental correlation analysis of metallization-dependent interfacial diffusion and shear failure in pressure-sintered Cu joints for SiC devices SiC器件压力烧结Cu接头金属化界面扩散与剪切破坏的原子模拟与实验关联分析
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110475
Xinghe Luan , Hengrui Li , Liguo Ding , Xuemin Li , Hongjie Zhang , Kewei Li , Longzao Zhou , Fengshun Wu
The reliability of Cu-based sintered interconnections is strongly governed by interfacial metallization, which controls atomic diffusion, microstructural evolution, and mechanical integrity. This study combines molecular dynamics (MD) simulations and experiments to clarify how chip and substrate metallization affect the sintering behavior and shear performance of Cu joints for silicon carbide (SiC) power devices. Four systems—Ag-Cu, Au-Cu, Ag-Ag, and Ag-Ni—were examined. MD results show that the Ag-Cu interface promotes stable face-centered cubic (FCC) formation, effective dislocation annihilation, and high shear resistance, whereas the Au-Cu and Ag-Ni interfaces exhibit stacking-fault buildup, amorphization, and premature failure. Experiments validate these trends: Ag-plated chips achieve 22.99 % lower porosity and 10.47 % higher connection rates than Au-plated chips, while Ag-plated substrates suffer voiding due to asymmetric Cu-Ag diffusion. Ni plating suppresses interdiffusion entirely, leading to bonding failure. Integrated analysis of densification, interfacial bonding, strength, and fracture behavior establishes the hierarchy bare Cu > Ag-plated > Ni-plated, identifying bare Cu substrates with Ag-plated chips as the most reliable configuration. These results provide mechanistic insight into metallization–diffusion coupling and practical guidance for designing robust interconnects in high-power electronic packaging.
cu基烧结互连的可靠性很大程度上取决于界面金属化,它控制着原子扩散、微观组织演变和机械完整性。本研究将分子动力学(MD)模拟和实验相结合,阐明芯片和衬底金属化如何影响碳化硅(SiC)功率器件中Cu接头的烧结行为和剪切性能。研究了ag - cu、Au-Cu、Ag-Ag和ag - ni四种体系。MD结果表明,Ag-Cu界面促进了稳定的面心立方(FCC)形成、有效的位错湮灭和高的抗剪切性,而Au-Cu和Ag-Ni界面则表现出堆积-错误积聚、非晶化和过早破坏。实验结果证实了这一趋势:镀银芯片的孔隙率比镀金芯片低22.99%,连接率比镀金芯片高10.47%,而镀银芯片由于Cu-Ag不对称扩散而产生空洞。镀镍完全抑制了相互扩散,导致键合失效。对致密化、界面结合、强度和断裂行为的综合分析建立了裸Cu >;镀ag >;镀ni的层次结构,确定了裸Cu衬底与镀ag芯片是最可靠的配置。这些结果为金属化-扩散耦合提供了机理见解,并为设计大功率电子封装中坚固的互连提供了实用指导。
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引用次数: 0
Recent advances in inorganic core/shell nanostructures for enhanced LED performance: A comprehensive review 无机核壳纳米结构增强LED性能的研究进展
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-28 DOI: 10.1016/j.mssp.2026.110459
Vaishnavi Bethur, S Venkataprasad Bhat
Incorporating nanoparticles into light-emitting diode (LED) technology can significantly enhance performance in several ways, including improving external quantum efficiency (EQE), color purity, and brightness. However, challenges such as efficiency losses and stability issues limit their practical application. In this regard, new strategies are required to passivate the surface of nanoparticles, thereby enhancing their stability and optical properties. Core/shell nanostructures play a crucial role in advancing LED technology by enhancing their light-emission characteristics. The choice of core and shell materials is critical, since each combination offers unique advantages. The selection of shell material is further determined by the specific requirements and desired performance of the LED device. Herein, we review the effect of the shell on various inorganic luminescent core nanomaterials in enhancing LED performance. Unlike previous reports focusing on specific material systems, this review considers different combinations of core/shell nanostructures, including chalcogenides, perovskites, and rare earth (RE)-based core nanomaterials, to overcome the critical challenges in LED technology, with insights into the future pathways to be explored.
将纳米颗粒结合到发光二极管(LED)技术中可以在几个方面显著提高性能,包括提高外部量子效率(EQE)、颜色纯度和亮度。然而,诸如效率损失和稳定性问题等挑战限制了它们的实际应用。在这方面,需要新的策略来钝化纳米颗粒的表面,从而提高其稳定性和光学性能。核/壳纳米结构通过提高其发光特性在LED技术的发展中起着至关重要的作用。芯和壳材料的选择至关重要,因为每种组合都具有独特的优势。外壳材料的选择进一步取决于LED器件的具体要求和期望的性能。在此,我们回顾了外壳在各种无机发光核心纳米材料上对提高LED性能的影响。与以往的报告不同,本综述考虑了核/壳纳米结构的不同组合,包括硫族化合物、钙钛矿和稀土(RE)基核心纳米材料,以克服LED技术中的关键挑战,并对未来的途径进行了探索。
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引用次数: 0
Layer dependent thermoelectric properties of two dimensional SnSe and Janus SnSeS Monolayers: First-principles calculations 二维SnSe和Janus SnSe单层的层相关热电性质:第一性原理计算
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-27 DOI: 10.1016/j.mssp.2026.110455
Muhammad Faraz , Gul Rahman , Imran Shakir
First-principles calculations combined with the Boltzmann transport equation are carried out to study the electronic structures and thermoelectric properties of few-layer SnSe and Janus SnSeS. Both SnSe and SnSeS reveal that the band gap decreases as the thickness of SnSe increases. The band gap of Janus SnSeS is large as compared to that of SnSe systems. Power factor (PF) and zT show maximum values around 0.5 eV chemical potential and both PF and zT increase with temperature and layer thickness. The highest values of PF and zT are 33.96×104 W/mK2 and 1.51 ,which are achieved at 800 K for six layers of SnSe. Monolayer SnSe exhibits efficient thermoelectric performance at low carrier concentrations, whereas multilayer SnSe shows better performance at higher carrier concentrations. As the layer thickness is increased, enhanced thermoelectric performance is observed for n-type doping in SnSe, whereas n-type doping also leads to more efficient thermoelectric behavior in Janus SnSeS systems. Furthermore, monolayer SnSe shows a larger PF and zT along the armchair direction compared to the zigzag direction. p-type Janus monolayer SnSeS exhibits a higher zT when measured along armchair direction as compared with zigzag direction. Hexa-layered janus SnSeS has larger zT (>1)along zigzag direction when doped with electrons at high temperature . We believe that n-type doping in SnSe and Janus SnSeS is essential for better thermoelectric performance.
结合玻尔兹曼输运方程进行第一性原理计算,研究了少层SnSe和Janus SnSe的电子结构和热电性质。SnSe和SnSe都表明,带隙随着SnSe厚度的增加而减小。Janus SnSe的带隙比SnSe的带隙大。功率因数(PF)和zT在化学势0.5 eV左右达到最大值,且PF和zT随温度和层厚的增加而增大。在800 K下,六层SnSe的PF和zT分别达到了33.96×10−4 W/mK2和1.51。单层SnSe在低载流子浓度下表现出高效的热电性能,而多层SnSe在高载流子浓度下表现出更好的热电性能。随着层厚的增加,SnSe中n型掺杂的热电性能增强,而n型掺杂也导致Janus SnSe体系中更有效的热电行为。此外,与之字形方向相比,单层SnSe在扶手椅方向上的PF和zT更大。p型Janus单层snse在扶手椅方向上的zT值高于之字形方向。六层双面snse在高温下掺杂电子时,其zT (>1)沿之字形方向增大。我们认为n型掺杂SnSe和Janus SnSe对于提高热电性能至关重要。
{"title":"Layer dependent thermoelectric properties of two dimensional SnSe and Janus SnSeS Monolayers: First-principles calculations","authors":"Muhammad Faraz ,&nbsp;Gul Rahman ,&nbsp;Imran Shakir","doi":"10.1016/j.mssp.2026.110455","DOIUrl":"10.1016/j.mssp.2026.110455","url":null,"abstract":"<div><div>First-principles calculations combined with the Boltzmann transport equation are carried out to study the electronic structures and thermoelectric properties of few-layer SnSe and Janus SnSeS. Both SnSe and SnSeS reveal that the band gap decreases as the thickness of SnSe increases. The band gap of Janus SnSeS is large as compared to that of SnSe systems. Power factor (PF) and zT show maximum values around 0.5 eV chemical potential and both PF and zT increase with temperature and layer thickness. The highest values of PF and zT are <span><math><mrow><mn>33</mn><mo>.</mo><mn>96</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>4</mn></mrow></msup></mrow></math></span> W/mK<sup>2</sup> and 1.51 ,which are achieved at 800 K for six layers of SnSe. Monolayer SnSe exhibits efficient thermoelectric performance at low carrier concentrations, whereas multilayer SnSe shows better performance at higher carrier concentrations. As the layer thickness is increased, enhanced thermoelectric performance is observed for <span><math><mi>n</mi></math></span>-type doping in SnSe, whereas <span><math><mi>n</mi></math></span>-type doping also leads to more efficient thermoelectric behavior in Janus SnSeS systems. Furthermore, monolayer SnSe shows a larger PF and zT along the armchair direction compared to the zigzag direction. <span><math><mi>p</mi></math></span>-type Janus monolayer SnSeS exhibits a higher zT when measured along armchair direction as compared with zigzag direction. Hexa-layered janus SnSeS has larger zT (<span><math><mrow><mo>&gt;</mo><mn>1</mn></mrow></math></span>)along zigzag direction when doped with electrons at high temperature . We believe that <span><math><mi>n</mi></math></span>-type doping in SnSe and Janus SnSeS is essential for better thermoelectric performance.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"207 ","pages":"Article 110455"},"PeriodicalIF":4.6,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146045278","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
Comparison of MAPbI3 thin-film fabrication for improved optoelectronic and thin-film triode performance MAPbI3薄膜制备对提高光电性能和薄膜三极管性能的比较
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-27 DOI: 10.1016/j.mssp.2026.110448
Tsai-Lun Chen , Thangaraji Vasudevan , Hariharan Rajasekaran, Lung-Chien Chen
This study presents a comprehensive investigation of methylammonium lead iodide (MAPbI3) thin films fabricated via one-step and two-step methods, focusing on their structural, optical, and electronic characteristics for Thin-Film Triode (TFT) applications. Structural and optical analyses using UV–Vis, XRD, and SEM indicate that one-step films possess higher crystallinity, larger grains, and stronger light absorption, while two-step films exhibit smoother, denser morphologies with more uniform grains, reduced defect density, and markedly longer carrier lifetimes (34.5 ns vs. 14.1 ns), indicating suppressed nonradiative recombination. Electrical characterization of TFT devices with a 2 mm channel width reveals that the two-step films improved performance, including linear drain current-gate voltage characteristics, lower channel resistance, and a pronounced photo response with photocurrent exceeding the dark current by 50 %. Frequency response measurements further show stable square-wave tracking up to 5 MHz, a resonant behaviour near 20 MHz, and progressive signal attenuation above 40 MHz. These findings confirm that additive-free MAPbI3 thin films, especially those obtained through the two-step method, show a moderate improvement in device performance.
本研究对采用一步法和两步法制备的碘化铅甲基铵(MAPbI3)薄膜进行了全面的研究,重点研究了其用于薄膜三极管(TFT)的结构、光学和电子特性。利用UV-Vis、XRD和SEM进行的结构和光学分析表明,一步法薄膜具有更高的结晶度、更大的晶粒和更强的光吸收,而两步法薄膜具有更光滑、更致密的形貌,晶粒更均匀,缺陷密度更低,载流子寿命明显更长(34.5 ns vs. 14.1 ns),表明非辐射复合受到抑制。通道宽度为2mm的TFT器件的电学特性表明,两步薄膜改善了性能,包括线性漏极电流-栅极电压特性,更低的通道电阻,以及光电流超过暗电流50%的明显光响应。频率响应测量进一步显示稳定的方波跟踪高达5兆赫,谐振行为接近20兆赫,和渐进信号衰减高于40兆赫。这些发现证实了无添加剂的MAPbI3薄膜,特别是通过两步法获得的薄膜,在器件性能方面表现出适度的改善。
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引用次数: 0
Regulating the H2 selectivity of MoS2 sensors through synergistic metal–non-metal co-doping 通过协同金属-非金属共掺杂调节MoS2传感器的H2选择性
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-24 DOI: 10.1016/j.mssp.2026.110460
Zuxun Zhang, Lin Tao, Xin Quan, Mingyang Gu, Han Zhang, Baigang An, Lixiang Li
The selective detection of hydrogen (H2) in complex gas environments is essential for hydrogen safety monitoring, yet remains challenging for pristine MoS2-based sensors. Herein, density functional theory (DFT) was employed to explore four single-layer MoS2 systems co-doped with either Sc or Ti (metal site) and B or N (non-metal site), namely Sc@B-MoS2, Sc@N-MoS2, Ti@B-MoS2, and Ti@N-MoS2. Formation energy analysis (−3.34 to −3.01 eV) confirmed their structural stability. Adsorption energy results reveal that Sc@N-MoS2 (−0.35 eV) and Ti@N-MoS2 (−0.31 eV) exhibit the most favorable H2 binding, markedly outperforming single-atom doping. The d-band center analysis and density of states (DOS) calculations show that N-site modification enhances orbital overlap with H2, preserving high H2 selectivity even in the presence of CO and H2O. The Crystal Orbital Hamilton Population (COHP) analysis indicates that bonding states below the Fermi level dominate during adsorption, enabling strong gas-surface interactions. Gibbs free energy calculations suggest robust thermal stability up to 500 K, while diffusion barriers of 3.46–3.86 kJ/mol indicate the high mobility of adsorbed molecules, contributing to rapid sensor response kinetics. By calculating the electrical response and recovery time, we demonstrated that this material exhibits a shorter recovery time and high electrical responsiveness. Overall, Sc@N-MoS2 demonstrated superior sensing performance, providing mechanistic insights and design principles for synergistically co-doped MoS2 sensors with high H2 selectivity under realistic conditions.
复杂气体环境中氢气(H2)的选择性检测对于氢气安全监测至关重要,但对于原始的基于mos2的传感器来说仍然具有挑战性。本文采用密度泛函理论(DFT)研究了共掺杂Sc或Ti(金属位)和B或N(非金属位)的四种单层MoS2体系,分别为Sc@B-MoS2、Sc@N-MoS2、Ti@B-MoS2和Ti@N-MoS2。地层能量分析(- 3.34 ~ - 3.01 eV)证实了其结构的稳定性。吸附能结果表明,Sc@N-MoS2(−0.35 eV)和Ti@N-MoS2(−0.31 eV)表现出最有利的H2结合,明显优于单原子掺杂。d波段中心分析和态密度(DOS)计算表明,n位修饰增强了与H2的轨道重叠,即使在CO和H2O存在下也保持了较高的H2选择性。晶体轨道汉密尔顿居群(COHP)分析表明,在吸附过程中,低于费米能级的键态占主导地位,从而实现了强烈的气体表面相互作用。Gibbs自由能计算表明,该材料在500 K以下具有较强的热稳定性,而3.46-3.86 kJ/mol的扩散势垒表明,其吸附分子具有较高的迁移率,有助于快速的传感器响应动力学。通过计算电响应和恢复时间,我们证明了这种材料具有较短的恢复时间和较高的电响应性。总体而言,Sc@N-MoS2展示了卓越的传感性能,为现实条件下具有高H2选择性的协同共掺杂MoS2传感器提供了机理见解和设计原则。
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Materials Science in Semiconductor Processing
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