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Tuning the thermal conductivity of silicon nanowires by surface passivation 通过表面钝化调节硅纳米线的热导率
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-30 DOI: 10.1088/1361-6463/ad6fae
Céline Ruscher, Robinson Cortes-Huerto, Robert Hannebauer, Debashish Mukherji, Alireza Nojeh, A Srikantha Phani
Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the cross–sectional widths w2 nm, SiNWs become unstable because of the surface amorphization and also due to the evaporation of a certain fraction of Si atoms. The observed surface (in–)stability is related to a large excess energy Δ of the surface Si atoms with respect to the bulk Si, resulting from the surface atoms being less coordinated and having dangling bonds. We first propose a practically relevant method that uses Δ as a guiding tool to passivate these dangling bonds with hydrogen or oxygen, stabilizing the SiNWs. These passivated SiNWs are used to calculate the thermal conductivity coefficient κ. While the expected trend of κw is observed for all SiNWs, surface passivation provides an added flexibility of tuning κ with the surface coverage concentration c of passivated atoms. Indeed, with respect to the bulk κ, passivation of SiNW reduces κ by 75%–80% for c50% and increases it by 50% for the fully passivated samples. Analyzing the phonon band structures via spectral energy density, we discuss separate contributions from the surface and the core to κ. Our results also reveal that surface passivation increases SiNW stiffness, contributing to the tunability in κ.
我们利用大尺度分子动力学模拟研究了裸硅纳米线(SiNW)和表面钝化硅纳米线(SiNW)的热导率。对于截面宽度 w⩽2 nm 的硅纳米线,由于表面的非晶化以及一定比例硅原子的蒸发,硅纳米线变得不稳定。所观察到的表面(不)稳定性与表面 Si 原子相对于主体 Si 的巨大过剩能量 Δ 有关,这是因为表面原子的配位较少且存在悬空键。我们首先提出了一种实用的方法,利用 Δ 作为指导工具,用氢或氧钝化这些悬空键,从而稳定 SiNW。这些钝化的 SiNWs 可用于计算导热系数 κ。虽然所有 SiNW 都能观察到预期的 κ∝w 趋势,但表面钝化提供了更大的灵活性,可通过钝化原子的表面覆盖浓度 c 来调整 κ。事实上,相对于体κ,在 c→50% 的情况下,SiNW 的钝化会使κ降低 75%-80% ,而在完全钝化的样品中,κ会增加 50%。通过谱能密度分析声子带结构,我们讨论了表面和内核对κ的不同贡献。我们的研究结果还表明,表面钝化会增加 SiNW 的硬度,从而提高 κ 的可调性。
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引用次数: 0
A high-performance microwave plasma source employing dielectric wedges 采用介质楔的高性能微波等离子体源
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad7148
Fengming Yang, Wencong Zhang, Kama Huang, Yang Yang, Huacheng Zhu
The microwave-to-plasma energy conversion efficiency and the ease of plasma self-ignition are critical factors affecting the applications for microwave plasma sources (MPSs). This study presents a novel MPS utilizing dielectric wedges for self-ignition and improved energy conversion. Firstly, we crafted a dielectric wedge with a gradient refractive index, guiding the electric field from air to dielectric materials and facilitating microwave propagation along the dielectric in a waveguide. Through electromagnetic simulation, we explored how the size and permittivity of the dielectric wedge affect the electric field distribution. Then, the MPS based on the dielectric wedge was designed. In this configuration, a dielectric tube encloses the discharge tube, connecting to dielectric wedges to guide electromagnetic waves to the plasma. We analyzed the MPS performance using the Drude model, evaluating microwave energy conversion efficiency across various electron densities and collision frequencies. The results were compared with a commonly used MPS based on a tapered waveguide, demonstrating the proposed MPS has wider applicability across different operation conditions. Finally, experiments under low pressures were conducted using various gases, showing an average energy conversion efficiency of approximately 40% higher than the tapered waveguide MPS. The experiments also indicate the proposed MPS has a greater capability of self-ignition at lower power levels. These findings highlight the efficacy of incorporating dielectric wedges to enhance MPS performance, making it conducive for broader industrial applications.
微波到等离子体的能量转换效率和等离子体自点火的难易程度是影响微波等离子体源(MPS)应用的关键因素。本研究提出了一种利用介质楔实现自点火和改进能量转换的新型 MPS。首先,我们制作了具有梯度折射率的介质楔,将电场从空气引导至介质材料,并促进微波沿介质在波导中传播。通过电磁仿真,我们探索了介质楔的尺寸和介电系数如何影响电场分布。然后,我们设计了基于介质楔的 MPS。在这种配置中,介质管包围着放电管,与介质楔连接,将电磁波导向等离子体。我们利用德鲁德模型分析了 MPS 的性能,评估了不同电子密度和碰撞频率下的微波能量转换效率。我们将结果与基于锥形波导的常用 MPS 进行了比较,结果表明所提出的 MPS 在不同工作条件下具有更广泛的适用性。最后,使用各种气体进行了低压实验,结果显示平均能量转换效率比锥形波导 MPS 高出约 40%。实验还表明,拟议的 MPS 在较低功率水平下具有更强的自点火能力。这些发现凸显了结合介质楔来提高 MPS 性能的功效,使其有利于更广泛的工业应用。
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引用次数: 0
Simulation study on electrical tree propagation under electrical and mechanical stresses 电气和机械应力下电气树传播的模拟研究
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad7152
Hucheng Liang, Boxue Du
Epoxy insulators in gas-insulated power apparatus are subjected to the combined effects of electrical and mechanical loads. In this work, a simulation model is built based on the energy theory to explore the electrical tree growth of epoxy resin under tensile and compressive stresses. With increasing AC voltage, the electrical tree growth is promoted, exhibiting a morphology with more branches. Tensile stress accelerates the electrical tree growth, while proper compressive stress has the opposite effect. However, when the compressive stress exceeds a certain value, electrical tree growth is promoted again. When the mechanical stress is vertical to the needle electrode, these effects primarily impact the length of the trees. Conversely, in parallel cases, mechanical stress mainly affects the width of the electrical trees. Filler doping play the role of obstacles as well as enhancing the electric field concentration, the electrical tree growth is firstly inhibited and then promoted as the doping content increases. The electrical tree morphologies of simulation and experiment are in good consistency, proving the reasonability of the simulation model.
气体绝缘电力设备中的环氧绝缘子受到电气和机械负载的共同影响。本研究基于能量理论建立了一个仿真模型,以探讨环氧树脂在拉伸和压缩应力作用下的电树生长。随着交流电压的增加,电树的生长得到促进,呈现出分支增多的形态。拉应力会加速电树的生长,而适当的压应力则会产生相反的效果。然而,当压应力超过一定值时,又会促进电气树的生长。当机械应力垂直于针电极时,这些效应主要影响树的长度。相反,在平行情况下,机械应力主要影响电树的宽度。填料掺杂在提高电场浓度的同时也起到了障碍物的作用,随着掺杂含量的增加,电树的生长先受到抑制,然后得到促进。模拟和实验的电树形态具有良好的一致性,证明了模拟模型的合理性。
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引用次数: 0
Effect characteristics of ANFs/SiO2 layer self-assembly on the insulation properties of aramid/epoxy composites ANFs/SiO2 层自组装对芳纶/环氧树脂复合材料绝缘性能的影响特征
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad714d
Jun Xie, Chengming Hu, Guowei Xia, Youzhi Zhang, Longyin Qiao, Bobin Xu, Xiaoyu Shi, Qing Xie
Aramid fiber (AF)-reinforced epoxy (EP) resin composite materials are widely used in the application of insulation rod-reinforced components, but the adhesion performance between AFs and EP resin is poor, which easily leads to interfacial defects and even gradually develops into breakdown, flashover, and other faults. In this study, a simple, environmentally friendly, diverse, and highly designable layer-by-layer self-assembly modification method was adopted to assemble aramid nanofibers/SiO2 onto the surface of AFs. The modified AFs were then used to produce composite materials with EP resin. By testing the interface breakdown, flashover, and leakage current of the AF/EP resin composite materials, the influence mechanism of AF surface modification on the material interface insulation performance was studied. The results show that the insulation performance of the modified composite material first increases and then decreases with the increase in the number of assembled layers, with the maximum increase in breakdown voltage being 93.56% and the maximum increase in flashover voltage being 30.91%.
芳纶纤维(AF)增强环氧树脂(EP)复合材料在绝缘杆增强构件中应用广泛,但AF与EP树脂之间的粘附性能较差,容易导致界面缺陷,甚至逐渐发展为击穿、闪络等故障。本研究采用一种简单、环保、多样且可设计性强的逐层自组装改性方法,将芳纶纳米纤维/二氧化硅组装到 AFs 表面。改性后的 AFs 可用于生产 EP 树脂复合材料。通过测试 AF/EP 树脂复合材料的界面击穿、闪络和泄漏电流,研究了 AF 表面改性对材料界面绝缘性能的影响机理。结果表明,随着组装层数的增加,改性复合材料的绝缘性能先升后降,击穿电压的最大升幅为 93.56%,闪络电压的最大升幅为 30.91%。
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引用次数: 0
Recent advances in the mechanism, properties, and applications of hafnia ferroelectric tunnel junctions 哈夫纳铁电隧道结的机理、特性和应用的最新进展
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad7036
Eunjin Lim, Dahye Kim, Jongmin Park, Minsuk Koo, Sungjun Kim
The increasing demand of information and communication technology has pushed conventional computing paradigm to its limit. In addition, physical and technological factors have constrained the advancement of conventional memory devices. Considering the rapid back-and-forth transfer of a large amount of information, emerging memory should demonstrate space efficiency, fast speed, and low-cost requirements. Accordingly, ferroelectric films based on HfOx are being intensively researched owing to their high energy efficiency and compatibility with complementary metal oxide semiconductor. Particularly, owing to the simplicity of their structure, low power, and less variation, hafnia-based ferroelectric tunnel junctions (FTJs) stand out among ferroelectric memories. Numerous studies have demonstrated the improved ferroelectricity of FTJs using various engineering methods, including doping, annealing, and varying electrodes. To improve the properties of HfOx-based FTJs and enhance their applications, it is necessary to organize and discuss recent studies and prospects. Therefore, this paper reviews in-depth and comprehensive studies on FTJs and their advantages compared to other emerging devices. Additionally, in-memory computing applications, outlook, and challenges of hafnia-based FTJs are presented.
对信息和通信技术日益增长的需求将传统的计算模式推向了极限。此外,物理和技术因素也制约了传统存储器件的发展。考虑到大量信息的快速来回传输,新兴存储器应具有空间效率高、速度快和成本低的特点。因此,基于 HfOx 的铁电薄膜因其高能效以及与互补金属氧化物半导体的兼容性而受到广泛关注。特别是,由于结构简单、功耗低、变化小,基于氧化铪的铁电隧道结(FTJ)在铁电存储器中脱颖而出。大量研究表明,利用各种工程方法,包括掺杂、退火和改变电极,FTJ 的铁电性得到了改善。为了改善基于氧化铪的 FTJ 的性能并提高其应用水平,有必要对最近的研究和前景进行整理和讨论。因此,本文回顾了有关 FTJ 及其与其他新兴器件相比的优势的深入而全面的研究。此外,还介绍了基于铪的 FTJ 的内存计算应用、前景和挑战。
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引用次数: 0
Properties of a continuous optical discharge sustained by short-wave infrared laser radiation in high pressure argon 高压氩气中短波红外激光辐射持续光放电的特性
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad6f23
V N Androsenko, M A Kotov, N G Solovyov, A N Shemyakin, M Yu Yakimov
This paper is devoted to the experimental study of the characteristics of a continuous optical discharge (COD) sustained by high power continuous wave laser radiation at a wavelength λ = 1.08 μm in high pressure argon. New data on the COD threshold laser power dependence of argon pressure in the range 20–50 bar is obtained. The COD threshold laser power is shown to be in good agreement with the data obtained by other authors and theoretical evaluations provided the contribution of plasma energy loss due to thermal radiation is taken into account properly. The maximum plasma temperature was estimated to be 20–21 kk or higher, favorable to obtain high UV spectral radiance. A study of the convective plume oscillations around COD in argon has been carried out. It is found that in the pressure range 25–35 bars the growth of the laser radiation power leads to a decrease in convection oscillation frequency from 33 to 29 Hz, while the radius of the convective plume grows accordingly. The oscillation frequency ν and characteristic radius of the convective plume r0 were found to obey the similarity relation ν=0.5g/2r0 previously established in experiments with COD in xenon. These results are promising for using COD in argon as a high brightness broadband UV radiation source.
本文致力于对高压氩气中波长为 λ = 1.08 μm 的高功率连续波激光辐射所维持的连续光放电(COD)的特性进行实验研究。我们获得了 COD 临界激光功率与 20-50 巴氩气压力关系的新数据。只要适当考虑热辐射造成的等离子体能量损失,COD阈值激光功率与其他作者获得的数据和理论评估结果就能很好地吻合。最高等离子体温度估计为 20-21 kk 或更高,有利于获得高紫外光谱辐射。对氩气中 COD 周围的对流羽流振荡进行了研究。研究发现,在 25-35 bars 的压力范围内,激光辐射功率的增长导致对流振荡频率从 33 Hz 下降到 29 Hz,同时对流羽流的半径也相应增长。研究发现,对流羽流的振荡频率 ν 和特征半径 r0 与之前在氙气中的 COD 实验中建立的相似关系 ν=0.5g/2r0 相符。这些结果有望将氩气中的 COD 用作高亮度宽带紫外线辐射源。
{"title":"Properties of a continuous optical discharge sustained by short-wave infrared laser radiation in high pressure argon","authors":"V N Androsenko, M A Kotov, N G Solovyov, A N Shemyakin, M Yu Yakimov","doi":"10.1088/1361-6463/ad6f23","DOIUrl":"https://doi.org/10.1088/1361-6463/ad6f23","url":null,"abstract":"This paper is devoted to the experimental study of the characteristics of a continuous optical discharge (COD) sustained by high power continuous wave laser radiation at a wavelength <italic toggle=\"yes\">λ</italic> = 1.08 <italic toggle=\"yes\">μ</italic>m in high pressure argon. New data on the COD threshold laser power dependence of argon pressure in the range 20–50 bar is obtained. The COD threshold laser power is shown to be in good agreement with the data obtained by other authors and theoretical evaluations provided the contribution of plasma energy loss due to thermal radiation is taken into account properly. The maximum plasma temperature was estimated to be 20–21 kk or higher, favorable to obtain high UV spectral radiance. A study of the convective plume oscillations around COD in argon has been carried out. It is found that in the pressure range 25–35 bars the growth of the laser radiation power leads to a decrease in convection oscillation frequency from 33 to 29 Hz, while the radius of the convective plume grows accordingly. The oscillation frequency ν and characteristic radius of the convective plume <italic toggle=\"yes\">r</italic><sub>0</sub> were found to obey the similarity relation <inline-formula>\u0000<tex-math><?CDATA $nu = 0.5sqrt {{g mathord{left/ {vphantom {g {2{r_0}}}} right. } {2{r_0}}}} $?></tex-math><mml:math overflow=\"scroll\"><mml:mrow><mml:mi>ν</mml:mi><mml:mo>=</mml:mo><mml:mn>0.5</mml:mn><mml:msqrt><mml:mrow><mml:mi>g</mml:mi><mml:mrow><mml:mo>/</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:msub><mml:mi>r</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:mrow></mml:mrow></mml:mrow></mml:msqrt></mml:mrow></mml:math><inline-graphic xlink:href=\"dad6f23ieqn1.gif\"></inline-graphic></inline-formula> previously established in experiments with COD in xenon. These results are promising for using COD in argon as a high brightness broadband UV radiation source.","PeriodicalId":16789,"journal":{"name":"Journal of Physics D: Applied Physics","volume":"1 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142223055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluation of plasma process-induced mechanical property change in SiN films using a cyclic nanoindentation technique 利用循环纳米压痕技术评估等离子工艺诱导的氮化硅薄膜机械性能变化
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad6faf
Takahiro Goya, Keiichiro Urabe, Koji Eriguchi
Recently, plasma process-induced damage (PID) has garnered significant interest in the design of thin dielectric films implemented in semiconductor devices. Silicon nitride (SiN) films, a material of interest in strain engineering, are found to suffer from PID because they are exposed to various plasmas during device manufacturing processes. Only a limited amount of experimental evidence is available at present regarding plasma-induced mechanical property changes of SiN films. In this study, we investigated the mechanical property change in SiN and SiO2 films using a cyclic nanoindentation technique. We focused on the contact stiffness (S) as the principal mechanical property parameter. Firstly, a single loading/unloading test confirmed an increase in S after Ar and He plasma exposures. Subsequently, we examined the time-dependent features of damaged SiN and SiO2 films under cyclic loading/unloading. From the cyclic test, an increase in S was seen with the number of loading/unloading cycles (N) for both SiN and SiO2 films. A larger increase in S was observed for the damaged SiN, while no significant increase was seen for the damaged SiO2 films. The observed increase in S and its time dependence are attributed to the strain developed by the created defects (e.g. interstitial species) and the reconstruction and stabilization of plasma-damaged Si–N networks with created defects, respectively. The time-dependent S analysis under cyclic loading/unloading is useful for evaluating the effects of PID on the mechanical properties of thin films.
近来,等离子体过程诱导损伤(PID)在半导体器件薄介质薄膜的设计中引起了极大的关注。氮化硅(SiN)薄膜是应变工程中的一种重要材料,由于在设备制造过程中暴露于各种等离子体中,因此会受到 PID 的影响。目前,有关等离子体诱导氮化硅薄膜机械性能变化的实验证据非常有限。在本研究中,我们使用循环纳米压痕技术研究了 SiN 和 SiO2 薄膜的机械性能变化。我们将接触刚度(S)作为主要的力学性能参数。首先,单次加载/卸载测试证实了在氩和氦等离子体暴露后 S 值的增加。随后,我们研究了在循环加载/卸载下受损的 SiN 和 SiO2 薄膜随时间变化的特征。在循环测试中,SiN 和 SiO2 薄膜的 S 值都随着加载/卸载循环次数(N)的增加而增加。在受损的 SiN 薄膜上观察到的 S 值增幅较大,而在受损的 SiO2 薄膜上则没有观察到明显的增幅。观察到的 S 值增加及其时间依赖性分别归因于产生的缺陷(如间隙物种)所产生的应变,以及等离子体损坏的 Si-N 网络与产生的缺陷的重建和稳定。在循环加载/卸载条件下进行的随时间变化的 S 分析有助于评估 PID 对薄膜机械性能的影响。
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引用次数: 0
Large-area gapped edge states in a valley photonic crystal heterostructure 山谷光子晶体异质结构中的大面积间隙边缘态
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad714a
Meize Li, Yahong Liu, Xin Zhou, Lianlian Du, Peng Li, Liyun Tao, Kun Song, Zhenfei Li, Xiaopeng Zhao
Recent works exploiting photonic valley Hall effect show that large-area topological states can be realized by inserting gapless photonic crystal structures into topological interfaces, thus effectively introducing mode width degree of freedom. However, the previously reported works focus on gapless edge states. It is rare to investigate gapped edge states, especially large-area gapped edge states. In this paper, large-area gapped edge states in a valley photonic crystal heterostructure are achieved and experimentally proved. Compared with large-area gapless topological states, the present gapped edge states are more localized, which provides a more effective way to manipulate electromagnetic waves. We implement a topological energy concentrator and topological resonator cavity based on the large-area topological transmission with the gapped edge states. It is expected that our results broaden photonic systems, which can be used in topological lasing, field enhancement, and high-capacity energy transport.
利用光子谷霍尔效应的最新研究表明,通过在拓扑界面中插入无间隙光子晶体结构,可以实现大面积拓扑态,从而有效地引入模宽自由度。然而,之前报道的工作主要集中在无间隙边缘态。而对有间隙边缘态,尤其是大面积有间隙边缘态的研究还很少见。本文实现了山谷光子晶体异质结构中的大面积间隙边缘态,并通过实验证明了这一点。与大面积无间隙拓扑态相比,目前的间隙边缘态更加局域化,这为操纵电磁波提供了更有效的途径。我们在大面积拓扑传输的基础上实现了具有间隙边缘态的拓扑能量集中器和拓扑谐振腔。我们的研究成果有望拓宽光子系统,使其可用于拓扑激光、场增强和大容量能量传输。
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引用次数: 0
Investigation and modeling of the role of interface defects in the optical degradation of InGaN/GaN LEDs 界面缺陷在 InGaN/GaN LED 光衰减中作用的研究与建模
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad7039
Nicola Roccato, Francesco Piva, Matteo Buffolo, Carlo De Santi, Nicola Trivellin, Camille Haller, Jean-François Carlin, Nicolas Grandjean, Gaudenzio Meneghesso, Enrico Zanoni, Matteo Meneghini
We investigate the degradation mechanisms of In0.2Ga0.8N/GaN light emitting diodes through combined experimental analysis and simulations. The devices were submitted to constant current stress at 100 mA. Depending on the measuring current level, two degradation trends were observed: at high test currents (e.g. 200 mA), a monotonic decrease in optical power was observed; at low test currents (e.g. 5 mA), an initial degradation was observed, followed by an improvement in device efficiency (positive ageing). For the first time, such recovery effect was analyzed and modeled, as due to the generation of charged defects at the InGaN/GaN interface, resulting in the increase in the injection efficiency at low bias levels. The role of interface defects was validated by means of numerical simulations, with good agreement with the experimental data.
我们通过实验分析和模拟相结合的方法研究了 In0.2Ga0.8N/GaN 发光二极管的降解机制。这些器件被置于 100 mA 的恒定电流应力下。根据测量电流水平的不同,观察到两种降解趋势:在高测试电流(如 200 mA)下,观察到光功率单调下降;在低测试电流(如 5 mA)下,观察到初始降解,随后器件效率提高(正老化)。首次对这种恢复效应进行了分析和建模,认为这是由于在 InGaN/GaN 界面产生了带电缺陷,导致在低偏压水平下注入效率提高。通过数值模拟验证了界面缺陷的作用,结果与实验数据十分吻合。
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引用次数: 0
Rational design of the 6e thiolate-protected Au24(SR)18 nanocluster 6e 硫醇保护 Au24(SR)18 纳米簇的合理设计
IF 3.4 3区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2024-08-29 DOI: 10.1088/1361-6463/ad6fac
Hongsheng Zhai, Man Liu, Endong Wang, Yufang Liu
The growth mechanism of thiolate-protected gold nanoclusters (AuNCs) has been advanced, but precise crystal structure information is lacking. Recent mass spectrometry and nuclear magnetic resonance analysis experiments traced the Au24(SR)18 cluster as a non-negligible byproduct intermediate during the reaction between [Au25(SR)18], the flagship cluster of the remarkable nanocluster ship, and Au25(SR)19, a cluster with 25 Au atoms but featuring a completely different structure than the [Au25(SR)18] cluster. However, the precise structure of the Au24(SR)18 cluster is unknown. In this study, a total of seven Au24(SR)18 isomers were constructed using the grand unified model. Density functional theory calculations demonstrated that two of them could be considered quasi-degenerate suggesting that both might coexist in experiments. Geometrical features, electronic structures, and absorption spectra were calculated for potential future comparisons. This work contributes to fully interpreting the growth mechanism of AuNCs .
硫醇保护金纳米团簇(AuNCs)的生长机理已得到深入研究,但还缺乏精确的晶体结构信息。最近的质谱和核磁共振分析实验发现,Au24(SR)18 团簇是[Au25(SR)18]-与 Au25(SR)19 反应过程中不可忽略的副产物中间体,[Au25(SR)18]- 是卓越纳米团簇船的旗舰团簇,Au25(SR)19 是一个含有 25 个金原子的团簇,但其结构与[Au25(SR)18]- 团簇完全不同。然而,Au24(SR)18 簇的精确结构尚不清楚。本研究利用大统一模型构建了总共七种 Au24(SR)18 异构体。密度泛函理论计算表明,其中两种异构体可被视为准退化异构体,这表明这两种异构体可能在实验中共存。我们还计算了几何特征、电子结构和吸收光谱,以便将来进行比较。这项工作有助于全面解释金氧化物的生长机制。
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引用次数: 0
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Journal of Physics D: Applied Physics
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