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Tuning phase purity, magnetic softness, and microwave absorption in Co0.75Ni0.25Ti0.975Y0.025O3 via controlled milling and sintering 通过控制铣削和烧结调整Co0.75Ni0.25Ti0.975Y0.025O3的相纯度、磁性柔软度和微波吸收
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-06 DOI: 10.1016/j.mssp.2025.110390
Tesalonika Siregar , Yunasfi , Mashadi , Wisnu Ari Adi , Budhy Kurniawan , Jan Setiawan
Phase purity and magnetic properties play a crucial role in determining the effectiveness of electromagnetic (EM) wave absorption. This study investigates the influence of milling duration and sintering temperature on the crystal structure, magnetic behavior, and microwave absorption performance of the perovskite material Co0.75Ni0.25Ti0.975Y0.025O3 (CNTYO), synthesized via the solid-state reaction assisted by high-energy milling. X-ray diffraction results confirmed the formation of a single-phase perovskite structure after ≥5 h of milling. The 7 h-milled sample exhibited the best absorption performance, with a minimum reflection loss (|RLmax|) of −21.94 dB at 6.17 GHz for a thickness of 1.5 mm. Prolonged milling enhanced microstructural homogeneity and interfacial polarization, improving impedance matching between the material and free space. Sintering at higher temperatures (1100–1200 °C) induced the formation of a Ti2Y2O7 secondary phase, which reduced defect density and magnetic dielectric losses, thereby weakening the overall absorption performance. The material exhibits low-magnetization magnetic behavior dominated by weak ferromagnetic or paramagnetic-like contributions. These findings emphasize that precise control of milling and sintering parameters is essential for tailoring phase purity, magnetic properties, and electromagnetic response, establishing CNTYO as a lightweight and thermally stable candidate for advanced radar-absorbing material (RAM) applications.
相位纯度和磁性能是决定电磁波吸收效果的关键因素。采用高能磨矿辅助固相反应合成了钙钛矿材料Co0.75Ni0.25Ti0.975Y0.025O3 (CNTYO),研究了磨矿时间和烧结温度对其晶体结构、磁性行为和微波吸收性能的影响。x射线衍射结果证实,在磨矿≥5 h后,形成了单相钙钛矿结构。在厚度为1.5 mm时,在6.17 GHz处的最小反射损耗(|RLmax|)为- 21.94 dB。长时间铣削增强了显微组织的均匀性和界面极化,改善了材料与自由空间之间的阻抗匹配。高温(1100 ~ 1200℃)烧结诱导Ti2Y2O7二次相的形成,降低了缺陷密度和磁介电损耗,从而削弱了整体吸收性能。材料表现出由弱铁磁性或类顺磁性贡献主导的低磁化磁性行为。这些发现强调,精确控制铣削和烧结参数对于定制相纯度、磁性和电磁响应至关重要,从而使CNTYO成为先进雷达吸收材料(RAM)应用的轻质、热稳定的候选材料。
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引用次数: 0
PdPtMnCoNi high entropy alloy decorated Nb2O5 microspheres for rapid-response and high-selectivity hydrogen sensing PdPtMnCoNi高熵合金修饰Nb2O5微球用于快速响应和高选择性氢传感
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-08 DOI: 10.1016/j.mssp.2026.110410
Kai Du, Huafei Geng, Zhenjie Zhao, Xueyang Li, Gaojie Li
Developing high-performance hydrogen sensors is imperative for safe hydrogen utilization. PdPtMnCoNi high-entropy alloy (HEA) decorated Nb2O5 microspheres were synthesized via hydrothermal growth and liquid-phase reduction. Structural analyses confirmed uniform HEA nanoparticle dispersion (3–10 nm) on porous Nb2O5 microspheres, while XPS revealed enhanced surface oxygen adsorption and electron transfer at the HEA-Nb2O5 interface. The HEA/Nb2O5 sensor demonstrated exceptional hydrogen-sensing performance at 175 °C, achieving a rapid response time of 3 s–1000 ppm H2, a low detection limit (5 ppm), wide detection range (5–10000 ppm) and superior selectivity. The response of HEA/Nb2O5 sensor reached 28.5 % for 400 ppm H2, which is 35 times higher than that of the Nb2O5 (0.8 %). The introduction of HEA not only reduces the operating temperature of Nb2O5 sensor but also significantly enhances the response and selectivity to hydrogen. The improved sensing performance can be ascribed to the synergistic catalytic effects of HEA, which accelerate H2 dissociation and oxidation, and the formation of a Schottky barrier that modulates charge transport. This work highlights HEA decoration as a viable strategy for advancing oxide semiconductor-based gas sensors.
开发高性能氢传感器是安全利用氢的必要条件。采用水热生长和液相还原法制备了PdPtMnCoNi高熵合金修饰Nb2O5微球。结构分析证实HEA纳米颗粒在多孔Nb2O5微球上分布均匀(3 ~ 10 nm), XPS分析显示HEA-Nb2O5界面表面氧吸附和电子转移增强。HEA/Nb2O5传感器在175°C下表现出优异的氢传感性能,实现了3 s-1000 ppm H2的快速响应时间,低检测限(5 ppm),宽检测范围(5 - 10000 ppm)和优越的选择性。氢气浓度为400 ppm时,HEA/Nb2O5传感器的响应率达到28.5%,是Nb2O5传感器(0.8%)的35倍。HEA的引入不仅降低了Nb2O5传感器的工作温度,而且显著提高了Nb2O5传感器对氢气的响应和选择性。传感性能的提高可归因于HEA的协同催化作用,加速H2的解离和氧化,并形成调节电荷传输的肖特基势垒。这项工作强调了HEA修饰作为推进氧化物半导体气体传感器的可行策略。
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引用次数: 0
Synergistic effects of BiVO4 and CoOOH coatings to accelerate charge transfer of WO3 photoanodes for improved photoelectrochemical water splitting BiVO4和CoOOH涂层的协同作用加速WO3光阳极的电荷转移,改善光电化学水分解
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-19 DOI: 10.1016/j.mssp.2026.110441
Tao Zhang , Chen Li , Han Han , Naihan Li , Eryang Wang , Guanghui Liu , Meng Wei , Song Xu , Jiehu Cui
WO3 has been proved as a superior semiconductor candidate showing great prospect for solar hydrogen production. Whereas, the fast charge recombination significantly limits the solar-to-hydrogen efficiency. Herein, we proposed a synergistic strategy of BiVO4 and CoOOH coatings on WO3 to boost charge transfer and photoelectrochemical (PEC) water splitting efficiency. Benefiting from the co-contributions of BiVO4 and CoOOH coatings, the constructed triple WO3/BiVO4/CoOOH composite photoanode achieved a water-oxidation photocurrent of 1.57 mA cm−2 at 1.23 V vs RHE, which is about 3.8 times than bare WO3 (0.41 mA cm−2). In addition, the incident photon-to-current conversion efficiency (IPCE) of composite photoanode enhanced 2.6 times at 420 nm compared with WO3. The synergistic role of BiVO4 and CoOOH coatings on charge dynamics and PEC efficiency of WO3 photoelectrode were intensive investigated by comprehensive characterizations of Mott-Schottky measurement (M − S), electrochemical impedance spectroscopy (EIS) and intensity-modulated photocurrent spectroscopy (IMPS), which revealed the improved charge density (Nd), reduced charge transfer resistance, suppressed charge carrier recombination (krec) and accelerated charge carrier transfer (ηtran) enable the boosted PEC performance of WO3 photoelectrode. The research provides a dual-modification strategy to construct a multilayer structured WO3-based photoanode for enhanced PEC performance.
WO3已被证明是一种优良的候选半导体材料,在太阳能制氢方面具有广阔的应用前景。然而,快速充电重组极大地限制了太阳能制氢的效率。在此,我们提出了BiVO4和CoOOH涂层在WO3上的协同策略,以提高电荷转移和光电化学(PEC)水分解效率。得益于BiVO4和CoOOH涂层的共同贡献,构建的三重WO3/BiVO4/CoOOH复合光阳极在1.23 V vs RHE下获得了1.57 mA cm−2的水氧化光电流,是裸WO3 (0.41 mA cm−2)的3.8倍。在420 nm处,复合光阳极的入射光子-电流转换效率(IPCE)比WO3提高了2.6倍。通过Mott-Schottky测量(M−S)、电化学阻抗谱(EIS)和强度调制光电流谱(IMPS)的综合表征,深入研究了BiVO4和CoOOH涂层对WO3光电极的电荷动力学和PEC效率的协同作用,发现BiVO4和CoOOH涂层提高了WO3光电极的电荷密度(Nd),降低了电荷转移电阻,抑制载流子复合(krec)和加速载流子转移(ηtran)可以提高WO3光电极的PEC性能。该研究提供了一种双改性策略来构建多层结构的wo3基光阳极,以提高PEC性能。
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引用次数: 0
Corrigendum to “Switchable external field response properties induced by ferroelectric polarization in α-In2Se3/HfS2 heterostructures” [Mater. Sci. Semicond. Process. 205, (2026) 110396] α-In2Se3/HfS2异质结构中铁电极化诱导的可切换外场响应特性的勘误科学。Semicond。工艺学报,(2026)110396 [j]
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-23 DOI: 10.1016/j.mssp.2026.110458
Renwei Guo , Xianbin Zhang , Yang Liu
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引用次数: 0
The effect of hydrogen annealing on the electrical properties of β-Ga2O3/4H-SiC MOSFETs grown by liquid-injection MOCVD 氢退火对注液MOCVD生长β-Ga2O3/4H-SiC mosfet电学性能的影响
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-07 DOI: 10.1016/j.mssp.2025.110402
Fedor Hrubišák , Milan Ťapajna , Fridrich Egyenes , Ondrej Pohorelec , Edmund Dobročka , Alica Rosová , Kristína Hušeková , Andrej Vincze , Pavol Noga , Tibor Izsák , Boris Hudec , Tomáš Ščepka , Filip Gucmann
Gallium oxide (Ga2O3) is a promising semiconductor material for high-power electronics; however, its low thermal conductivity is a challenge for the device performance and reliability. To address this issue, heteroepitaxial β-Ga2O3 thin films were grown on highly-thermally-conductive 4H-SiC substrates using liquid-injection MOCVD and subjected to H-containing annealing at different temperatures to enhance their conductivity. The MOSFET devices processed on Si-doped β-Ga2O3 films were annealed at identified optimal temperature of 550 °C, and showed output current of 0.8 mA/mm, ON/OFF current ratio of ∼106, and breakdown voltage of 150 V. Using structural, compositional, and electrical characterization of the films and devices, observed resistivity drop was attributed to H passivation of the compensating acceptor centers, possibly via formation of Ga-vacancy–hydrogen complexes. Low MOSFET output current was proposed to originate from nearest-neighbor hopping conduction with the activation energy of ∼141 meV. We propose the observed transport mechanism is a result of structural disorder introduced by O vacancies or Si-OH complexes. Further, another deeper donor with energy level of ∼69 meV was identified and assigned to Si atom occupying octahedrally-coordinated Ga site.
氧化镓(Ga2O3)是一种很有前途的大功率电子半导体材料;然而,其低导热系数对器件性能和可靠性构成了挑战。为了解决这一问题,利用液体注入MOCVD在高导热的4H-SiC衬底上生长了异质外延β-Ga2O3薄膜,并在不同温度下进行含h退火以提高其导电性。在硅掺杂β-Ga2O3薄膜上加工的MOSFET器件在确定的最佳温度550℃下退火,输出电流为0.8 mA/mm, on /OFF电流比为~ 106,击穿电压为150 V。通过对薄膜和器件的结构、组成和电学表征,观察到电阻率的下降归因于补偿受体中心的H钝化,可能是通过形成ga -空位-氢配合物。提出了低MOSFET输出电流源于最近邻跳变传导,活化能为~ 141 meV。我们认为观察到的输运机制是由O空位或Si-OH复合物引入的结构紊乱的结果。此外,另一个能量水平为~ 69 meV的深层供体被确定并分配到占据八面体配位Ga位点的Si原子上。
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引用次数: 0
Giant ferroelastic stress modulation in AlGaN/GaN heterostructure and its transport mechanism AlGaN/GaN异质结构中的巨铁弹性应力调制及其输运机制
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-06 DOI: 10.1016/j.mssp.2026.110418
Junxiong Chai , Zhezhe Cong , Xiaoli Lu
Wide bandgap semiconductors have gained significant attention in RF device applications owing to their superior carrier mobility. To enhance the carrier mobility within the channel, researchers have employed the deposition of gate dielectrics to modulate the internal stress of GaN. Nevertheless, this dielectric deposition process inevitably introduces defects, which can detrimentally impact device performance. Our group previously demonstrated that the regulation of ferroelectric polarization effectively mitigates interface states. In this paper, the interplay between GaN internal stress and carrier mobility under the influence of nanochannel ferroelastic stress modulation has been explored. The output current and transconductance exhibited substantial enhancements, reaching 1026 mA/mm and 259 mS/mm, respectively. After the 680 nm channel formation, the compressive stress was reduced to 0.37 GPa, with carrier mobility increasing to 2610 cm2/V·s (110 % of the initial value). The reduction of compressive stress improves carrier mobility to a certain extent. This research provides a straightforward and efficacious approach to investigating the factors through which ferroelastic modulation influences the internal stress in GaN.
宽带隙半导体由于其优越的载流子迁移性,在射频器件应用中得到了极大的关注。为了提高沟道内载流子的迁移率,研究人员采用栅极电介质沉积来调节氮化镓的内应力。然而,这种介质沉积过程不可避免地会引入缺陷,从而对器件性能产生不利影响。我们的团队先前证明了铁电极化的调节有效地减轻了界面状态。本文探讨了纳米通道铁弹性应力调制影响下氮化镓内应力与载流子迁移率之间的相互作用。输出电流和跨导均有显著增强,分别达到1026 mA/mm和259 mS/mm。在680 nm通道形成后,压缩应力降低到0.37 GPa,载流子迁移率增加到2610 cm2/V·s(为初始值的110%)。压应力的减小在一定程度上提高了载流子的迁移率。本研究为研究铁弹性调制影响氮化镓内应力的因素提供了一种简单有效的方法。
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引用次数: 0
Metal-free peroxymonosulfate activation for phenol degradation using selenium–nitrogen co-doped porous carbon nanosheets 硒-氮共掺杂多孔碳纳米片无金属过氧单硫酸盐活化降解苯酚
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-05 DOI: 10.1016/j.mssp.2025.110399
Fangzhou Wu , Yonglei Xing , Huijuan Liu , Xiaoyong Jin , Gang Ni
Peroxymonosulfate (PMS)–based advanced oxidation processes (AOPs) are promising for pollutant removal, whereas metal-doped carbons risk ion leaching. Here we report a metal-free selenium–nitrogen co-doped porous carbon (Se–N/C) that efficiently activates PMS for phenol (Ph) degradation. Selenium was chosen for its larger atomic radius and high polarizability, which modulate electronic structure and create active sites. Se–N/C achieved complete removal of parent Ph (Ph peak disappearance) within 10 min with a total organic carbon (TOC) reduction of 52 %, and a pseudo-first-order rate constant about twentyfold higher than nitrogen-doped carbon. Radical scavenging tests and electron paramagnetic resonance (EPR) confirm a dual pathway involving radical (O2•−) and non-radical (1O2) species. Density functional theory (DFT) indicates that co-doping tailors the electronic configuration, strengthens PMS adsorption (adsorption energy −3.07 eV), and enhances electron transfer. The catalyst remains active in the presence of common anions (SO42−, Cl, NO3, and H2PO4) and humic acid, evidencing environmental tolerance. X-ray photoelectron spectroscopy and Raman spectroscopy identify graphitic nitrogen and C–Se–C as key centers, while selenium's antioxidative character supports cycling stability. This work provides a scalable, environmentally benign route for wastewater treatment and clarifies structure–activity relationships in PMS activation.
过氧单硫酸盐(PMS)为基础的高级氧化工艺(AOPs)是有前途的污染物去除,而金属掺杂碳的风险离子浸出。在这里,我们报道了一种无金属硒-氮共掺杂多孔碳(Se-N /C),可以有效地激活PMS降解苯酚(Ph)。选择硒是因为其较大的原子半径和高极化率,可以调节电子结构并产生活性位点。Se-N /C在10 min内完全去除母体Ph (Ph峰消失),总有机碳(TOC)减少52%,伪一级速率常数比氮掺杂碳高约20倍。自由基清除试验和电子顺磁共振(EPR)证实了涉及自由基(O2•−)和非自由基(1O2)的双重途径。密度泛函理论(DFT)表明,共掺杂调整了电子构型,增强了PMS吸附(吸附能- 3.07 eV),增强了电子转移。该催化剂在常见阴离子(SO42−、Cl−、NO3−和H2PO4−)和腐植酸存在下仍保持活性,具有良好的环境耐受性。x射线光电子能谱和拉曼光谱鉴定石墨氮和C-Se-C为关键中心,而硒的抗氧化特性支持循环稳定性。这项工作为废水处理提供了一种可扩展的、环保的途径,并阐明了PMS活化中的结构-活性关系。
{"title":"Metal-free peroxymonosulfate activation for phenol degradation using selenium–nitrogen co-doped porous carbon nanosheets","authors":"Fangzhou Wu ,&nbsp;Yonglei Xing ,&nbsp;Huijuan Liu ,&nbsp;Xiaoyong Jin ,&nbsp;Gang Ni","doi":"10.1016/j.mssp.2025.110399","DOIUrl":"10.1016/j.mssp.2025.110399","url":null,"abstract":"<div><div>Peroxymonosulfate (PMS)–based advanced oxidation processes (AOPs) are promising for pollutant removal, whereas metal-doped carbons risk ion leaching. Here we report a metal-free selenium–nitrogen co-doped porous carbon (Se–N/C) that efficiently activates PMS for phenol (Ph) degradation. Selenium was chosen for its larger atomic radius and high polarizability, which modulate electronic structure and create active sites. Se–N/C achieved complete removal of parent Ph (Ph peak disappearance) within 10 min with a total organic carbon (TOC) reduction of 52 %, and a pseudo-first-order rate constant about twentyfold higher than nitrogen-doped carbon. Radical scavenging tests and electron paramagnetic resonance (EPR) confirm a dual pathway involving radical (O<sub>2</sub><sup>•−</sup>) and non-radical (<sup>1</sup>O<sub>2</sub>) species. Density functional theory (DFT) indicates that co-doping tailors the electronic configuration, strengthens PMS adsorption (adsorption energy −3.07 eV), and enhances electron transfer. The catalyst remains active in the presence of common anions (SO<sub>4</sub><sup>2−</sup>, Cl<sup>−</sup>, NO<sub>3</sub><sup>−</sup>, and H<sub>2</sub>PO<sub>4</sub><sup>−</sup>) and humic acid, evidencing environmental tolerance. X-ray photoelectron spectroscopy and Raman spectroscopy identify graphitic nitrogen and C–Se–C as key centers, while selenium's antioxidative character supports cycling stability. This work provides a scalable, environmentally benign route for wastewater treatment and clarifies structure–activity relationships in PMS activation.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"206 ","pages":"Article 110399"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940937","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
How the absorber thickness affects the electrical and structural properties of Sb2Se3 solar cells 吸收剂厚度如何影响Sb2Se3太阳能电池的电学和结构性能
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-16 DOI: 10.1016/j.mssp.2026.110428
N. Torabi , J.M. Delgado-Sanchez , E. Artegiani , J. Kuliček , B. Rezek , P. Jakuza , M. Meneghini , A. Romeo
This work investigates how the absorber thickness and a mild post-annealing treatment (PAT) in air jointly affect the structural and electrical properties of thermally evaporated Sb2Se3 absorbers, and the performance of superstrate solar cells. Sb2Se3 layers with thicknesses of 400, 800, and 1200 nm were deposited on a CdSe buffer and integrated in glass/SnO2:F/SnO2/CdSe/Sb2Se3/Au devices. Contrary to the usual expectation for thin-film absorbers, the thinnest device (400 nm) yields the highest power conversion efficiency (PCE), increasing from 2.8 % to 3.7 % after annealing in air, while thicker absorbers (800 and 1200 nm) only reach 3.5 % and 3.3 %, respectively. These trends correlate with a higher hole concentration (≈4.6 × 1016 cm−3 before PAT and ≈1.3 × 1017 cm−3 after PAT) and reduced defect density in the thinnest absorber, as revealed by CV/DLCP analysis, which also shows a narrowing of the space-charge region that favors carrier collection in ultra-thin devices.
Morphological and XRD analyses confirm conventional grain growth and only subtle changes in crystal orientation with thickness and annealing, indicating that microstructural evolution alone does not govern the efficiency trends. Instead, SIMS profiles show oxygen incorporation throughout the absorber after PAT, while PL measurements and the convergence of CV and DLCP profiles demonstrate suppression of deep defects. These observations point to oxygen-induced passivation of electrically active defects as the main mechanism behind the improved open-circuit voltage and fill factor. Overall, the results highlight that in Sb2Se3/CdSe solar cells with very high absorption coefficients, carrier transport, defect passivation, and space-charge region engineering are more critical than increasing the absorber thickness, enabling efficient devices with ultra-thin (400 nm) Sb2Se3 absorbers.
本文研究了吸收体厚度和空气中温和的后退火处理(PAT)如何共同影响热蒸发Sb2Se3吸收体的结构和电学性能,以及叠层太阳能电池的性能。将厚度分别为400nm、800nm和1200nm的Sb2Se3层沉积在CdSe缓冲层上,并集成到玻璃/SnO2:F/SnO2/CdSe/Sb2Se3/Au器件中。与通常对薄膜吸收器的期望相反,最薄的器件(400 nm)产生最高的功率转换效率(PCE),在空气中退火后从2.8%增加到3.7%,而较厚的吸收器(800和1200 nm)分别只能达到3.5%和3.3%。CV/DLCP分析显示,这些趋势与最薄吸收剂中更高的空穴浓度(PAT前≈4.6 × 1016 cm−3,PAT后≈1.3 × 1017 cm−3)和更低的缺陷密度相关,这也表明空间电荷区域的缩小有利于超薄器件中的载流子收集。形貌和XRD分析证实了常规的晶粒生长,晶体取向随着厚度和退火的变化只有细微的变化,这表明微观结构的演变本身并不能控制效率的变化趋势。相反,SIMS曲线显示了PAT后整个吸收器中氧气的掺入,而PL测量以及CV和DLCP曲线的收敛显示了深度缺陷的抑制。这些观察指出氧诱导钝化的电活性缺陷是背后的主要机制改进开路电压和填充因子。总体而言,研究结果表明,在具有非常高吸收系数的Sb2Se3/CdSe太阳能电池中,载流子输运、缺陷钝化和空间电荷区域工程比增加吸收剂厚度更为关键,从而实现超薄(400 nm) Sb2Se3吸收剂的高效器件。
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引用次数: 0
Strain induced improvement and consistency in thermoelectric performance of Mg and In co-doped LiCaB half-Heusler alloy Mg和in共掺LiCaB半heusler合金热电性能的应变诱导改善和一致性
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-17 DOI: 10.1016/j.mssp.2026.110435
Geetimallika Das, Bulumoni Kalita
This study explores the combined effects of co-doping and external strain on electronic and thermoelectric properties of LiCaB half-Heusler alloy using DFT method. Out of the two co-doped configurations, In-doped Li0.75Mg0.25CaB (In0.25Li0.50Mg0.25CaB) and Mg-doped Li0.75In0.25CaB (Mg0.25Li0.50In0.25CaB), the former is found to be more stable. It retains half-metallicity of its pristine state Li0.75Mg0.25CaB but exhibits modified electronic band structure with a reduced band gap and hence enhanced power factor (PF). Co-doping of heavier element such as In in Mg pre-doped LiCaB results in substantial reduction of lattice thermal conductivity (κl) caused by significant phonon-defect scattering. The reduced κl, supported by adequate PF, leads to notable increment of ∼87% in the total figure of merit (ZTtot) (0.73) at 800K compared to Li0.75Mg0.25CaB. There is further suppression in κl when In0.25Li0.50Mg0.25CaB alloy is subjected to -8% strain and accordingly, another ∼16% improvement in ZTtot (0.85) is obtained. In addition to this, the alloy displays notable thermoelectric response even at room temperature, as indicated by a tremendous jump in ZTtot from 0.40 to ∼0.71 under achievable tensile strain limit of 6%. Interestingly, the thermoelectric efficiency of In0.25Li0.50Mg0.25CaB is improved and remains consistent over a wide range of temperature under tensile strain conditions. The corresponding conversion efficiency (η) boosts up as compared to the unstrained alloy. These findings highlight the synergistic role of co-doping and strain for tuning thermoelectric properties of half-Heusler materials in ways desired for practical applications.
本研究利用DFT方法探讨了共掺杂和外应变对LiCaB半heusler合金电子和热电性能的综合影响。在两种共掺杂构型中,in掺杂Li0.75Mg0.25CaB (In0.25Li0.50Mg0.25CaB)和mg掺杂Li0.75In0.25CaB (Mg0.25Li0.50In0.25CaB),前者更稳定。它保留了原始态Li0.75Mg0.25CaB的半金属丰度,但表现出改进的电子能带结构,带隙减小,从而提高了功率因数(PF)。在Mg预掺杂的LiCaB中,共掺杂重元素(如In)导致晶格热导率(κl)大幅降低,这是由显著的声子缺陷散射引起的。与Li0.75Mg0.25CaB相比,降低的κl在足够的PF的支持下,在800K下导致总品质指数(ZTtot)(0.73)显著增加约87%。当In0.25Li0.50Mg0.25CaB合金承受-8%的应变时,κl得到进一步抑制,zttt(0.85)又得到了~ 16%的改善。除此之外,即使在室温下,合金也表现出显著的热电响应,在可达到的拉伸应变极限为6%的情况下,zttt从0.40急剧上升到0.71。有趣的是,在拉伸应变条件下,In0.25Li0.50Mg0.25CaB的热电效率得到了提高,并且在很宽的温度范围内保持一致。与未变形合金相比,相应的转化效率(η)有所提高。这些发现强调了共掺杂和应变的协同作用,以实际应用所需的方式调节半赫斯勒材料的热电性能。
{"title":"Strain induced improvement and consistency in thermoelectric performance of Mg and In co-doped LiCaB half-Heusler alloy","authors":"Geetimallika Das,&nbsp;Bulumoni Kalita","doi":"10.1016/j.mssp.2026.110435","DOIUrl":"10.1016/j.mssp.2026.110435","url":null,"abstract":"<div><div>This study explores the combined effects of co-doping and external strain on electronic and thermoelectric properties of <em>LiCaB</em> half-Heusler alloy using DFT method. Out of the two co-doped configurations, <em>In</em>-doped <em>Li</em><sub><em>0.75</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em> (<em>In</em><sub><em>0.25</em></sub><em>Li</em><sub><em>0.50</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em>) and <em>Mg-</em>doped <em>Li</em><sub><em>0.75</em></sub><em>In</em><sub><em>0.25</em></sub><em>CaB</em> (<em>Mg</em><sub><em>0.25</em></sub><em>Li</em><sub><em>0.50</em></sub><em>In</em><sub><em>0.25</em></sub><em>CaB</em>), the former is found to be more stable. It retains half-metallicity of its pristine state <em>Li</em><sub><em>0.75</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em> but exhibits modified electronic band structure with a reduced band gap and hence enhanced power factor (<em>PF</em>). Co-doping of heavier element such as <em>In</em> in <em>Mg</em> pre-doped <em>LiCaB</em> results in substantial reduction of lattice thermal conductivity (<em>κ</em><sub><em>l</em></sub>) caused by significant phonon-defect scattering. The reduced <em>κ</em><sub><em>l</em></sub>, supported by adequate <em>PF</em>, leads to notable increment of ∼87% in the total figure of merit (<em>ZT</em><sub><em>tot</em></sub>) (0.73) at 800K compared to <em>Li</em><sub><em>0.75</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em>. There is further suppression in <em>κ</em><sub><em>l</em></sub> when <em>In</em><sub><em>0.25</em></sub><em>Li</em><sub><em>0.50</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em> alloy is subjected to -8% strain and accordingly, another ∼16% improvement in <em>ZT</em><sub><em>tot</em></sub> (0.85) is obtained. In addition to this, the alloy displays notable thermoelectric response even at room temperature, as indicated by a tremendous jump in <em>ZT</em><sub><em>tot</em></sub> from 0.40 to ∼0.71 under achievable tensile strain limit of 6%. Interestingly, the thermoelectric efficiency of <em>In</em><sub><em>0.25</em></sub><em>Li</em><sub><em>0.50</em></sub><em>Mg</em><sub><em>0.25</em></sub><em>CaB</em> is improved and remains consistent over a wide range of temperature under tensile strain conditions. The corresponding conversion efficiency (<em>η</em>) boosts up as compared to the unstrained alloy. These findings highlight the synergistic role of co-doping and strain for tuning thermoelectric properties of half-Heusler materials in ways desired for practical applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"206 ","pages":"Article 110435"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979472","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
Flexible memristors based on ZrO2/ZnO heterojunctions for neuromorphic computing 基于ZrO2/ZnO异质结的柔性忆阻器用于神经形态计算
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-05-01 Epub Date: 2026-01-21 DOI: 10.1016/j.mssp.2026.110445
Qi-Zhong Ren , Ling-Hui Nie , Dong-Liang Li , Yan-Ping Jiang , Xiu-Juan Jiang , Xin-Gui Tang
A brain-like neural network constructed by memristors has attracted wide attention, which is expected to break the limitations of traditional von Neumann design. In the work, a flexible artificial synaptic device was prepared by radio-frequency magnetron sputtering, and the resistive switching characteristics were investigated. The transition between the high and low resistance states of this device is primarily attributed to the formation and fracture of conductive filaments. The device can achieve typical synaptic behaviors, including short-term/long-term plasticity, paired pulse facilitation and peak time-dependent plasticity. Importantly, the device still has stable synaptic properties under bending conditions. In addition, the convolutional neural network (CNN) constructed by the device has good accuracy for MNIST handwritten digit dataset and Fashion-MNIST clothing dataset. These results provide a feasible method for creating an effective neuromorphic network in the future.
一种由忆阻器构建的类脑神经网络引起了广泛关注,有望突破传统冯·诺依曼设计的局限性。本文采用射频磁控溅射技术制备了柔性人工突触器件,并对其电阻开关特性进行了研究。该器件的高电阻和低电阻状态之间的转变主要归因于导电丝的形成和断裂。该装置可以实现典型的突触行为,包括短期/长期可塑性、成对脉冲易化和峰值时间依赖性可塑性。重要的是,该装置在弯曲条件下仍然具有稳定的突触特性。此外,该装置构建的卷积神经网络(CNN)对MNIST手写数字数据集和Fashion-MNIST服装数据集具有良好的准确率。这些结果为将来构建有效的神经形态网络提供了一种可行的方法。
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Materials Science in Semiconductor Processing
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