Materials Science in Semiconductor Processing最新文献

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

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub 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

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

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub 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

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

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub 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

Enhancing stability and luminescence of CsPbBr3 nanocrystals by mesoporous SiO2 nanoconfinement and molten salt flux assist 介孔SiO2纳米约束和熔盐助熔剂增强CsPbBr3纳米晶体的稳定性和发光性能

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-05 DOI: 10.1016/j.mssp.2026.110501

Wen Wang, Renjie Ru, Yu Fu, Shulin Duan, Haiqing Sun, Jianxu Ding, Rui Liu, Huiling Zhu, Xiaoyuan Zhan, Weiwei Zhang

Perovskite nanocrystals (PNCs) have emerged as a research focus in optoelectronics due to their exceptional optical properties, including tunable direct bandgaps, broad spectral absorption, and high chromatic purity. However, PNCs are susceptible to degradation under environmental humidity, sustained illumination, or elevated temperatures. This instability hinders their practical application in commercial optoelectronic devices. Covering the surface of PNCs with a layer of silica can enable their spatial immobilization and protect them from environmental influences, thereby maintaining their dispersibility and optical activity. In this work, CsPbBr₃ PNCs were coated with mesoporous SiO₂ via solid-state reaction, yielding a high photoluminescence quantum yield (PLQY) of 84.54%. To achieve the photoluminescence effect at relatively low temperatures, molten salts of K₂CO₃ and NaBr were added to seal the pores of silica. Notably, good dispersibility of the coated PNCs in poly methyl methacrylate (PMMA) enables the fabrication of flexible films, while their excellent luminescent properties allow for the preparation of anti-counterfeiting inks and light-emitting diode (LED) devices.

钙钛矿纳米晶体（pnc）由于其独特的光学特性，包括可调谐的直接带隙，广谱吸收和高色纯度，已成为光电子学的研究热点。然而，pnc在环境湿度、持续照明或高温下容易降解。这种不稳定性阻碍了它们在商业光电器件中的实际应用。在pnc表面覆盖一层二氧化硅可以使其空间固定并保护其免受环境影响，从而保持其分散性和光学活性。本研究通过固相反应将介孔SiO2包覆在CsPbBr3 pnc上，获得了84.54%的光致发光量子产率（PLQY）。为了在较低温度下达到光致发光效果，加入K2CO3和NaBr熔盐来密封二氧化硅的孔隙。值得注意的是，涂层pnc在聚甲基丙烯酸甲酯（PMMA）中的良好分散性使得柔性薄膜的制造成为可能，而其优异的发光性能允许制备防伪油墨和发光二极管（LED）器件。

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引用次数: 0

Low-loss and high-quality slicing of conductive 4H-SiC wafers with a multi-focus picosecond laser 用多聚焦皮秒激光低损耗、高质量地切割导电4H-SiC晶圆

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-03 DOI: 10.1016/j.mssp.2026.110483

Yanpu Li , Zelong Qing , Shiyu Cao , Bo Liu , Yi Zhang

Laser-induced modification slicing has emerged as a promising technique for efficient and low-loss manufacturing of SiC wafers by leveraging controlled crack propagation. However, precise control of material loss remains challenging, especially for conductive 4H-SiC, where a ∼4° offset between the crystal plane and wafer surface triggers inclined crack propagation. Additionally, the laser self-focusing often induces high-loss multilayer structures, further complicating material removal. This study develops a low-loss slicing process for conductive 4H-SiC wafers using a multi-focus picosecond laser, with a systematic study on the laser parameters, scanning strategies, and crack behavior. Beginning with single-line scanning experiments, the influence of laser self-focusing on the laser modified structures was analyzed, revealing how pulse energy and scanning velocity drive the transition of modified structures from discrete spots to multi-layer clusters. Subsequently, area-scanning experiments were conducted to study the effects of scanning track interval, pulse energy, and scanning velocity on transverse crack propagation and inter-track coupling. By implementing a four-focus laser array combined with a multiple scanning strategy, the connectivity of transverse cracks was significantly improved, thereby substantially reducing the stress required for separation. By optimizing the number of scanning times, a slicing outcome was achieved with a tensile stress of 0.7 MPa and a separated surface roughness below 2 μm. After polishing, the total material loss was controlled to less than 50 μm. This work provides a reliable technical and theoretical foundation for low-loss, high-quality SiC wafer slicing.

激光诱导改性切片已经成为一种很有前途的技术，利用可控的裂纹扩展来高效、低损耗地制造SiC晶圆。然而，精确控制材料损耗仍然具有挑战性，特别是对于导电4H-SiC，其中晶体平面和晶圆表面之间的~ 4°偏移会触发倾斜裂纹扩展。此外，激光自聚焦往往导致高损耗的多层结构，进一步复杂的材料去除。本研究利用多聚焦皮秒激光，开发了导电4H-SiC晶圆的低损耗切片工艺，并系统研究了激光参数、扫描策略和裂纹行为。从单线扫描实验出发，分析了激光自聚焦对激光修饰结构的影响，揭示了脉冲能量和扫描速度如何驱动修饰结构从离散点向多层簇的转变。随后进行了区域扫描实验，研究了扫描轨迹间距、脉冲能量和扫描速度对横向裂纹扩展和轨迹间耦合的影响。通过采用四焦激光阵列结合多次扫描策略，显著提高了横向裂纹的连通性，从而大大降低了分离所需的应力。通过优化扫描次数，实现了拉伸应力为0.7 MPa、分离表面粗糙度小于2 μm的切片效果。抛光后，材料总损耗控制在50 μm以下。为低损耗、高质量的SiC晶圆切片提供了可靠的技术和理论基础。

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引用次数: 0

Multifunctional Ferroelectric–Ferromagnetic behavior and high energy storage density in ball-milled nanostructured KNbO3–Bi2O3–Fe2O3 for capacitive energy storage 球磨纳米结构KNbO3-Bi2O3-Fe2O3电容储能材料的多功能铁电-铁磁性能和高能量存储密度

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-05 DOI: 10.1016/j.mssp.2026.110497

A.M. Ali , Ahmed E. Hannora , M.M. El-Desoky , Amany E. Harby

The mixed powders of KNbO₃, Bi₂O₃ and Fe₂O₃ (mixed in a 1:1:1 M ratio) were prepared using the ball mill technique. XRD patterns and HR-TEM at room temperature were investigated. XRD analysis of the samples showed that four phases were present in the formations, which are BiFeO₃, K₂FeO₄, KBi₂Nb₅O₁₆ and Bi_1.82K_0.18O_2.82. Dielectric permittivity was measured for the HT 8h sample as a function of both frequency & temperature. Two dielectric peaks appeared at 313 K and 618 K; the appearance of two dielectric peaks is attributed to the multiphase nature of the ceramic. The low-temperature anomaly (∼313 K) originates from local structural rearrangements and domain-wall dynamics within the perovskite-related ferroelectric network, whereas the high-temperature peak (∼618 K) corresponds to the effective ferroelectric–paraelectric transition near the Curie temperature of the composite system. A variety of electrical properties, including conductivity, modulus, and impedance, were examined throughout a broad frequency range (5 kHz – 1000 kHz) as well as temperature range (296 –675 K). The electric polarization vs. the electric (P–E) hysteresis loop investigations showed a 29.5 J/cm³ energy storage density at T = 423 K. The results of VSM showed the presence of weak ferromagnetic behavior for TH 8h sample at room temperature. A novel multifunctional material that simultaneously exhibits enhanced ferroelectric and ferromagnetic properties was achieved by combining KNbO₃ and BiFeO₃. The synergistic interaction between the two components aims to improve both dielectric and magnetic performances, making the composite promising for multifunctional and energy storage applications. Therefore, we believe that the TH 8h sample is a good candidate for applications involving capacitive energy storage.

采用球磨机技术制备了KNbO3、Bi2O3和Fe2O3的混合粉末（M比为1:1:1）。研究了室温下的XRD和HR-TEM。样品的XRD分析表明，四种相分别为BiFeO3、K2FeO4、KBi2Nb5O16和Bi1.82K0.18O2.82。测量了HT 8h样品的介电常数作为频率和温度的函数。在313 K和618 K处出现两个介电峰；两个介电峰的出现是由于陶瓷的多相性质。低温异常（~ 313 K）源于钙钛矿相关铁电网络内部的局部结构重排和畴壁动力学，而高温峰值（~ 618 K）对应于复合体系居里温度附近的铁电-准电有效转变。在宽频率范围（5 kHz - 1000 kHz）和温度范围（296 - 675 K）内，测试了各种电性能，包括电导率、模量和阻抗。电极化与电滞回线（P-E）研究表明，在T = 423 K时，储能密度为29.5 J/cm3。结果表明，室温条件下，th8h样品存在弱铁磁行为。通过将KNbO3和BiFeO3结合，获得了一种同时具有增强铁电和铁磁性能的新型多功能材料。两组分之间的协同作用旨在提高介电性能和磁性，使复合材料具有多功能和储能应用的前景。因此，我们认为th8h样品是涉及电容储能应用的良好候选者。

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引用次数: 0

Construction of BiOBr/g-C3N4/Kaolinite Z-scheme heterojunction photocatalysts for highly efficient photocatalytic degradation of organic pollutants 高效光催化降解有机污染物的BiOBr/g-C3N4/高岭石z型异质结光催化剂的构建

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-01 DOI: 10.1016/j.mssp.2026.110478

Hamza Ighnih , Hassan Ouachtak , Amane Jada , Abdelaziz Ait Addi

The main challenge for sustainability and green environmental is developing efficient advanced materials for photocatalytic applications. In this study, we designed a new ternary hybrid photocatalyst based on BiOBr, g-C₃N₄, and kaolinite. This nanocomposite was employed for degrading toxic RhB dye through photocatalysis under sunlight exposure. This materials were thoroughly characterized using advanced techniques including XRD, FTIR, SEM, TEM, EDS, DRS, and XPS to investigate their structural, microstructural, optical, and spectroscopic properties. Photocatalytic performance studies revealed that RhB dye was completely removed within 20 min of irradiation. The degradation efficiency was 8.44 and 5.60 times higher than that of g-C₃N₄ and BiOBr, respectively. A direct Z-Scheme charge transfer pathway is proposed, supported by DRS, and further confirmed by radical scavenging experiments. Furthermore, the composite exhibited excellent stability, maintaining its performance over five reuse cycles. This work highlights a promising strategy for practical large-scale wastewater treatment using sunlight-driven photocatalysis.

可持续发展和绿色环境的主要挑战是开发高效的先进光催化材料。在这项研究中，我们设计了一种新的基于BiOBr、g-C3N4和高岭石的三元杂化光催化剂。该纳米复合材料在日光照射下通过光催化降解有毒的RhB染料。采用XRD、FTIR、SEM、TEM、EDS、DRS和XPS等先进技术对材料进行了表征，研究了材料的结构、微观结构、光学和光谱特性。光催化性能研究表明，RhB染料在照射20分钟内被完全去除。其降解效率分别是g-C3N4和BiOBr的8.44倍和5.60倍。提出了一种直接的Z-Scheme电荷转移途径，得到了DRS的支持，并得到了自由基清除实验的进一步证实。此外，复合材料表现出优异的稳定性，在五个重复使用周期内保持其性能。这项工作强调了利用阳光驱动的光催化进行实际大规模废水处理的有前途的策略。

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引用次数: 0

High-throughput investigation of electroepitaxial growth of Cu2O on Cu substrates Cu衬底上Cu2O电外延生长的高通量研究

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-02 DOI: 10.1016/j.mssp.2026.110468

Yu-Hsuan Hsiao, Da-Jin Dai, Liuwen Chang

The present study investigates epitaxial growth of Cu₂O on Cu through electrochemical deposition using a high-throughput method. It used a combinatorial substrate approach involving polycrystalline Cu substrates followed by verification tests involving single-crystal substrates to clarify the effects of electrolyte composition, pH, current density, and substrate orientation on the electroepitaxy of Cu₂O. The electron backscatter diffraction technique was used to analyze both the orientation and crystallinity of Cu₂O. The results reveal that electrolyte pH, current density, and substrate orientation are all critical factors governing Cu₂O electroepitaxy. Two reported epitaxial orientation relationships (ORs), (001)_Cu2O//(001)_Cu, [010]_Cu2O//[010]_Cu and (111)_Cu2O//(111)_Cu, [1–10]_Cu2O//[0–11]_Cu, were associated with a new OR of (111)_Cu2O//(001)_Cu, [1–10]_Cu2O//[1–10]_Cu. Epilayers with (111) and (110) orientations, free of twin variants and secondary orientations, were obtained in two electrolytes at 0.25 mA/cm² in accordance with the established OR maps. Among these, the (110) Cu₂O epilayers exhibited the highest crystallinity, with a rocking curve FWHM of 0.97–1.05°, surpassing all previously reported electrochemically deposited epilayers. Furthermore, the correlation established between EBSD-derived average orientation spread and XRD rocking curve FWHM demonstrates that EBSD can assess not only the orientations of the substrate and epilayer but also their crystallinity.

本研究采用高通量的电化学沉积方法研究了Cu2O在Cu表面的外延生长。它采用了一种组合衬底方法，包括多晶铜衬底，然后进行了单晶衬底的验证测试，以阐明电解质组成、pH值、电流密度和衬底取向对Cu2O电外延的影响。利用电子背散射衍射技术对Cu2O的取向和结晶度进行了分析。结果表明，电解液pH、电流密度和衬底取向都是影响Cu2O电外延的关键因素。两个已报道的外延取向关系（ORs）（001）Cu2O//(001)Cu， [010]Cu2O//[010]Cu和（111）Cu2O//(111)Cu， [1-10]Cu2O//[0-11]Cu与新的OR (111)Cu2O//(001)Cu， [1-10]Cu2O//[1-10]Cu相关联。根据建立的OR图，在0.25 mA/cm2的两种电解质中获得了（111）和（110）取向的脱毛层，没有双变异体和二次取向。其中，（110）Cu2O脱毛膜结晶度最高，其摆动曲线FWHM为0.97 ~ 1.05°，超过了之前报道的所有电化学沉积脱毛膜。此外，EBSD推导的平均取向扩展与XRD摇摆曲线FWHM之间的相关性表明，EBSD不仅可以评估衬底和涂层的取向，还可以评估它们的结晶度。

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引用次数: 0

Unraveling the variation mechanism of ionic conductivity of Gd-doped ceria electrolyte under hydrogen atmosphere: A combined experimental and first-principles study 氢气氛下掺杂gd的铈电解质离子电导率变化机制的实验与第一性原理相结合研究

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-01-31 DOI: 10.1016/j.mssp.2025.110367

Mingyu Jia , Yuanyuan Liu , Shuting Li , Xiaoxia Chen , Changkun Cai , Shengli An

Gd₂O₃-doped CeO₂ (GDC) is regarded as a promising electrolyte material for Intermediate-Temperature Solid Oxide Fuel Cells (IT-SOFCs) due to its excellent ionic conductivity. However, under SOFC operating conditions, the reduction of Ce⁴⁺ leads to electron leakage and decreased stability, which limit its application. This study investigates the effects of different Gd³⁺ doping concentrations on the total conductivity and electronic conductivity of the GDC electrolyte under a hydrogen atmosphere, utilizing impedance spectroscopy and the Hebb-Wagner method. Additionally, first-principles calculations were combined to elucidate the reduction mechanism of Ce⁴⁺ in a hydrogen environment. The results show that Gd³⁺ doping significantly enhances the total conductivity of the electrolyte while suppressing the electronic conductivity. The total conductivity reached its maximum value at x = 0.20, which was 9.92 × 10⁻² S cm⁻¹ at 750 °C. At the same time, the electronic conductivity reached its minimum value, which was 1.25 × 10⁻⁷ S cm⁻¹, indicating optimal ion conduction under the conditions of this study.

gd2o3掺杂的CeO2 （GDC）由于其优异的离子导电性被认为是一种很有前途的中温固体氧化物燃料电池（IT-SOFCs）电解质材料。然而，在SOFC工作条件下，Ce4+的减少会导致电子泄漏和稳定性下降，限制了其应用。本研究利用阻抗谱和Hebb-Wagner方法研究了氢气氛下不同Gd3+掺杂浓度对GDC电解质总电导率和电子电导率的影响。此外，结合第一性原理计算阐明了Ce4+在氢环境中的还原机理。结果表明，Gd3+的掺杂显著提高了电解质的总电导率，同时抑制了电解质的电子电导率。总电导率在x = 0.20时达到最大值，750℃时为9.92 × 10−2 S cm−1。同时，电子导电性达到最小值，为1.25 × 10−7 S cm−1，表明在本研究条件下离子导电性最佳。

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引用次数: 0

First-principles study of strain effects on Zn vacancies and H-interstitial ZnO(001) monolayers: Mg-induced photovoltaic and antiferromagnetic behaviour 应变对Zn空位和h间隙ZnO（001）单层影响的第一性原理研究：mg诱导的光伏和反铁磁行为

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing

Pub Date : 2026-06-01 Epub Date: 2026-02-05 DOI: 10.1016/j.mssp.2026.110470

Qingyu Hou , Hailan Li , Wen Ma , Zhenchao Xu

The identification of photovoltaic infrared effect materials is pivotal for realising highly efficient thermophotovoltaic devices. Secondly, this study aims to resolve the ferromagnetic properties erroneously reported in prior research [International Journal of Hydrogen Energy 60 (2024) 402–414] by demonstrating the antiferromagnetic nature of the Zn₃₄H_iMgO₃₆ (0 0 1) monolayer system under unstrained neutral conditions. Employing the Generalised Gradient Approximation (GGA + U) plane-wave super-soft pseudopotential within the spin density functional theory framework, this study investigates the influence of strain on the thermophotovoltaic response of Zn-vacancy and H-interstitial ZnO(0 0 1) monolayers: Mg. Dynamic analysis, quantum mechanical minimum energy principle, and differential charge density distribution studies indicate that the Zn₃₄H_iMgO₃₆ (0 0 1) monolayer system exhibits relatively good stability under −6% compressive strain. Spin density, Bader charge, and density of states distribution investigations reveal that both unstrained and tensile/compressive strains induce antiferromagnetism in the Zn₃₄H_iMgO₃₆ (0 0 1) monolayer system exhibits antiferromagnetism regardless of strain state. The antiferromagnetic mechanism originates from the polarised O^1-1 2p state ions near Zn vacancies and O^1-2 2p states, both possessing dual attributes of localised electrons (acceptors) and itinerant electrons (donors). Hybridised double exchange interactions exist between these localised electrons. Trapping effects and carrier lifetime studies reveal that the Zn₃₄H_iMgO₃₆(0 0 1) monolayer system under −6% compressive strain exhibits the longest carrier lifetime. Absorption coefficient and reflectance coefficient investigations indicate that the Zn₃₄H_iMgO₃₆(0 0 1) monolayer system under −6% compressive strain demonstrates the most favourable infrared photovoltaic properties as a thermophotovoltaic material.

光伏红外效应材料的识别是实现高效热光伏器件的关键。其次，本研究旨在通过证明Zn34HiMgO36（0 0 1）单层体系在无张力中性条件下的反铁磁性来解决先前研究中错误报道的铁磁性[International Journal of Hydrogen Energy 60(2024) 402-414]。在自旋密度泛函理论框架下，采用广义梯度近似（GGA + U）平面波超软赝势，研究了应变对zn -空位和h -间隙ZnO（0 0 1）单层：Mg热光伏响应的影响。动力学分析、量子力学最小能原理和差分电荷密度分布研究表明，Zn34HiMgO36（0 0 1）单层体系在- 6%压缩应变下具有较好的稳定性。自旋密度、Bader电荷和态密度分布研究表明，非应变应变和拉伸/压缩应变均能诱导Zn34HiMgO36（0 0 1）单层体系呈现反铁磁性，而与应变状态无关。反铁磁机制源于Zn空位附近的O1-1 2p态离子和O1-2 2p态离子的极化，它们都具有局域电子（受体）和流动电子（供体）的双重属性。杂化双交换相互作用存在于这些局域电子之间。捕获效应和载流子寿命研究表明，在- 6%压缩应变下，Zn34HiMgO36（0 0 1）单层体系具有最长的载流子寿命。吸收系数和反射系数的研究表明，在- 6%压缩应变下，Zn34HiMgO36（0 0 1）单层体系作为热光伏材料表现出最有利的红外光伏性能。

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