Journal of Crystal Growth最新文献_第6页

Particle swarm optimization-optimized long short-term memory prediction and Model-Free Adaptive Control for Czochralski silicon crystal growth Czochralski硅晶体生长的粒子群优化长短期记忆预测与无模型自适应控制

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-16 DOI: 10.1016/j.jcrysgro.2025.128421

Lin Hou , Dedong Gao , Shan Wang , Wenyong Zhang , Haixin Lin , Yan An , Xin Liu

In the manufacturing of Czochralski-grown silicon single crystals, production control mainly relies on operator experience and conventional feedback strategies, which are often insufficient for addressing the nonlinear, time-varying nature and sensitivity to disturbances of the process. Consequently, real-time tracking of key parameter dynamics remains challenging, resulting in adjustment delays and limiting improvements in product quality and production efficiency. To overcome these challenges, this study proposes a hybrid framework that integrates a Particle Swarm Optimization (PSO)-based Long Short-Term Memory (LSTM) prediction model with a Model-Free Adaptive Control (MFAC) method. PSO is employed to optimize the hyperparameters of LSTM and MFAC, thereby improving prediction accuracy and enhancing the responsiveness and stability of diameter regulation. Experimental results demonstrate that the PSO-LSTM prediction model significantly improves prediction accuracy, enabling more effective decision support during crystal growth. Moreover, the combined PSO-MFAC strategy achieves faster diameter control response than traditional PID control. This work integrates predictive modeling and advanced control techniques into the Czochralski silicon crystal growth process, offering a practical approach to enhancing production reliability and efficiency.

在czochralski生长硅单晶的制造中，生产控制主要依赖于操作员经验和传统的反馈策略，这些策略往往不足以解决过程的非线性、时变性质和对干扰的敏感性。因此，关键参数动态的实时跟踪仍然具有挑战性，导致调整延迟，限制了产品质量和生产效率的提高。为了克服这些挑战，本研究提出了一种混合框架，该框架将基于粒子群优化（PSO）的长短期记忆（LSTM）预测模型与无模型自适应控制（MFAC）方法相结合。利用粒子群算法对LSTM和MFAC的超参数进行优化，提高了预测精度，增强了直径调节的响应性和稳定性。实验结果表明，PSO-LSTM预测模型显著提高了预测精度，为晶体生长过程提供了更有效的决策支持。此外，组合PSO-MFAC策略比传统PID控制实现了更快的直径控制响应。这项工作将预测建模和先进的控制技术集成到Czochralski硅晶体生长过程中，为提高生产可靠性和效率提供了一种实用的方法。

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引用次数: 0

Porous silicon prepared by magnesiothermic reduction of silica extracted from a barley straw: Effect of silica crystallization 用镁热还原法从大麦秸秆中提取二氧化硅制备多孔硅：二氧化硅结晶的影响

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-13 DOI: 10.1016/j.jcrysgro.2025.128418

M. Naddaf

In this report, amorphous silica powder was extracted from an open atmosphere burned wild barley (Hordeum murinum ssp. leporinum) straw using the alkali leaching method. Nitrogen adsorption–desorption measurements, energy dispersive X-ray spectroscopy (EDS) and Fourier transform infrared spectroscopy (FTIR) results, and analysis reveal that the as-extracted amorphous silica is mesoporous with a large surface area (357 m²/g) and somewhat high content of carbon. X-ray diffraction (XRD) patterns showed that the extracted silica crystallized into the cristobalite phase, on heating it in an air atmosphere for 90 min at 1000 ˚C. The effect of the crystallization process on morphological and structural properties of porous silicon (PSi) produced from the extracted silica by magnesiothermic reduction has been investigated. The reduction process of the amorphous extracted silica resulted in the formation of a mixed phase of cubic Si and silicon carbide (SiC), which has a crystallinity index of 52 %, meso/micropores embedded in macro-size voids, average size of Si crystallites of ∼ 70 nm, and specific surface area of ∼ 160 m²/g. In comparison, the PSi produced from the crystallized silica exhibited a single cubic silicon nanocrystalline phase, higher purity, better crystallinity and a smaller average size of Si nano-crystallites. These suggest that the pre-crystallization of agriculture-derived silica precursor can be used as an effective way to produce high-quality PSi. The present work contributes to the previous reported literature on HF-free synthesis of PSi, a promising material for a wide range of applications.

本文从露天燃烧的野大麦中提取了无定形二氧化硅粉末。秸秆采用碱浸法。氮的吸附-解吸、能谱（EDS）和傅立叶变换红外光谱（FTIR）分析结果表明，萃取的无定形二氧化硅具有较大的比表面积（357 m2/g）和较高的碳含量的介孔结构。x射线衍射（XRD）表明，在1000℃的空气中加热90 min后，提取的二氧化硅结晶为方石石相。研究了晶化工艺对硅萃取物镁热还原法制备多孔硅（PSi）形貌和结构性能的影响。无定形萃取二氧化硅的还原过程形成了立方硅和碳化硅（SiC）的混合相，其结晶度指数为52%，中孔/微孔嵌入在大尺寸的孔洞中，Si晶体的平均尺寸为~ 70 nm，比表面积为~ 160 m2/g。相比之下，由二氧化硅结晶制备的PSi具有单立方硅纳米晶相、更高的纯度、更好的结晶度和更小的Si纳米晶的平均尺寸。这表明农业硅前驱体的预结晶可以作为生产高质量PSi的有效途径。本文对前人报道的无hf合成PSi材料的研究工作进行了补充，该材料具有广泛的应用前景。

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引用次数: 0

Sea urchin-like ZnO nanostructures from a zinc commercial primer for removal of methylene blue dye 一种用于去除亚甲基蓝染料的锌商业底漆制备的海胆状ZnO纳米结构

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-13 DOI: 10.1016/j.jcrysgro.2025.128417

J. Nava-Martínez , M. Ballesteros-Balbuena , O.F. Olea-Mejía , A.R. Vilchis-Néstor , V.H. Castrejón-Sánchez , S. Camacho-López , M. Camacho-López

In the present work commercial zinc primer was used for the synthesis of sea urchin-like zinc oxide nanostructures. Zn primer was deposited on ceramic square plates followed by drying at ambient conditions. Using a tubular furnace, these samples were subjected to thermal oxidation at 420 °C in air for different treatment times in the range from 20 to 360 min. This allowed us to follow the growth of sea urchin-like nanostructures by scanning electron microscopy (SEM), where we found that the length of the needles of the sea urchin-like nanostructures becomes longer as the thermal oxidation time increases. A series of samples synthesized at 420 °C for 100, 180, and 360 min were prepared to be characterized by Raman spectroscopy, X-Ray diffraction, and scanning electron microscopy (SEM). The Raman spectra indicate the formation of nanometric ZnO in all prepared samples. The X-ray diffractograms gave evidence of a mixture of Zn and ZnO in all samples. Once properly characterized, these samples were used to perform adsorption tests of the model molecule Methylene Blue (MB). All three samples proved effective for MB removal at 78 % efficiency. The results presented in this work, show that the simple and low cost method of using a commercially available primer on ceramic substrates, and its thermal treatment in a conventional furnace, presents a simple and reproducible approach to obtaining sea urchin-like ZnO nanostructures with excellent adsorption retention features of MB dye.

本研究利用工业锌底漆合成了类海胆氧化锌纳米结构。将锌底漆沉积在方形陶瓷板上，然后在常温条件下干燥。使用管状炉，这些样品在420℃的空气中进行热氧化，在20到360分钟的范围内进行不同的处理时间。这使我们能够通过扫描电子显微镜（SEM）跟踪海胆样纳米结构的生长，我们发现随着热氧化时间的增加，海胆样纳米结构的针的长度变得更长。制备了一系列在420℃、100、180和360 min下合成的样品，用拉曼光谱、x射线衍射和扫描电子显微镜（SEM）对其进行了表征。拉曼光谱表明，在所制备的样品中均形成了纳米氧化锌。x射线衍射图证明所有样品中都有锌和氧化锌的混合物。一旦正确表征，这些样品被用来进行模型分子亚甲基蓝（MB）的吸附测试。所有三种样品都证明了对MB的去除效率为78%。本研究结果表明，在陶瓷衬底上使用一种简单、低成本的市售底漆，并在传统炉中进行热处理，是一种简单、可重复的方法，可以获得具有优异吸附保留MB染料特性的海胆状ZnO纳米结构。

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引用次数: 0

Simulation of temperature and convection field of diamond large single crystal growth with different catalyst systems 不同催化剂体系下金刚石大单晶生长的温度场和对流场模拟

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-13 DOI: 10.1016/j.jcrysgro.2025.128419

Fuming Deng , Ziyi Liu , Wenli Deng , Xiaozhou Chen , Liqiu Huang , Xiaotian Xing , Houzhen Chen , Junzhe Yu , Can Li

Diamond is the hardest and most stable crystal in nature (lattice constant 3.567 Å, bond length 1.54 Å) formed by carbon atoms bonded by SP³ and large-size diamond single crystals have a wide range of applications, which is one of the research hotspots of superhard materials nowadays. This study focuses on the high-pressure high-temperature (HPHT) method to produce large-size (≥15 ct) single crystals using an optimized China-type apparatus (CHPA). The effects of different catalyst melts on crystal growth rates were investigated by simulating the temperature field and convection field within the composite cavity—key factors influencing crystal growth rates—using the finite element method (FEM) and the Finite Volume Method (FVM).

The research results indicate that using the high-temperature, high-pressure method to produce synthetic diamonds with Fe-Co and Fe-Co-C catalysts can make the temperature distribution in the synthesis chamber more uniform and the carbon convection rate more stable, and provide “visualization” of the growth process for high-temperature, high-pressure synthetic diamonds. It can also adapt to the production needs of diamonds of different shapes, providing new ideas for resolving the conflict between speed and quality in the production of large, high-quality diamonds.

金刚石是自然界中最坚硬、最稳定的晶体（晶格常数3.567 Å，键长1.54 Å），由碳原子通过SP3键合形成，大尺寸金刚石单晶具有广泛的应用，是当今超硬材料的研究热点之一。本文主要研究了高压高温（HPHT）法制备大尺寸（≥15 ct）单晶的方法。采用有限元法（FEM）和有限体积法（FVM）模拟影响晶体生长速率的关键因素——复合材料腔内的温度场和对流场，研究了不同催化剂熔体对晶体生长速率的影响。研究结果表明，采用高温高压方法制备Fe-Co和Fe-Co- c催化剂合成金刚石，可以使合成室内温度分布更加均匀，碳对流速率更加稳定，为高温高压合成金刚石的生长过程提供“可视化”。它还能适应不同形状钻石的生产需要，为解决大质量钻石生产中速度与质量的矛盾提供了新的思路。

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引用次数: 0

Thermally driven growth of MAPbBr3 single crystals MAPbBr3单晶的热驱动生长

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-09 DOI: 10.1016/j.jcrysgro.2025.128410

Tzu-Lung Chang , Yu-Li Hsieh , Hseuh-Hsing Hung , Jau-Wern Chiou , Hui-Huang Hsieh

Methylammonium lead tribromide (MAPbBr₃) is a promising material that can be utilized in optoelectronic devices due to its excellent photon-electron conversion efficiency. To prevent the recombination of photogenerated electron-hole pairs during current transport, a high-quality single crystal with minimal defects is necessary. We have developed a localized thermal drive inverse temperature crystallization (LTDITC) method for MAPbBr₃ single crystal growth. The temperature distribution of the localized heat crystal growth setup was monitored with a thermal imager in specific areas during the crystal growth process. The presence of a single-phase diffraction peak and the narrow full width at half maximum (FWHM) of the (200) peak in the X-ray diffraction (XRD) pattern indicates that the crystal grown by the new LTDITC method is a high-quality single crystal. A comparison of the (200) peak FWHM for the grown crystal with that of crystals produced by the traditional oil bath method indicates a much lower defect density in the new crystal. Photoluminescence (PL) and Raman spectra reveal a narrow peak at 545 nm and 327 cm⁻¹, respectively, indicating superior crystalline quality. The new crystal’s bandgap is 2.19 eV, which is determined by a sharp UV–Vis absorption edge. Additionally, space charge limited current (SCLC) calculations reveal a low trap-state density of 6.5 × 10⁹ cm⁻³ and a carrier mobility of 64 cm² V⁻¹ s⁻¹, further confirming its exceptional optoelectronic properties.

三溴化甲基铅铵（MAPbBr3）由于其优异的光电子转换效率，是一种很有前途的光电子器件材料。为了防止光生电子-空穴对在电流输运过程中的复合，需要一种缺陷最小的高质量单晶。我们开发了一种局部热驱动反温度结晶（LTDITC）方法来生长MAPbBr3单晶。利用热成像仪对晶体生长过程中特定区域局部热晶体生长装置的温度分布进行了监测。x射线衍射（XRD）图中出现了一个单相衍射峰，（200）峰半峰全宽较窄，表明该方法生长的晶体是一种高质量的单晶。通过与传统油浴法制备的晶体的（200）峰FWHM比较，发现新晶体的缺陷密度要低得多。光致发光（PL）和拉曼光谱分别在545 nm和327 cm−1处显示出窄峰，表明优越的晶体质量。新晶体的带隙为2.19 eV，这是由尖锐的UV-Vis吸收边决定的。此外，空间电荷限制电流（SCLC）计算显示其低阱态密度为6.5 × 109 cm−3，载流子迁移率为64 cm2 V−1 s−1，进一步证实了其卓越的光电特性。

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引用次数: 0

Numerical simulation of induction skull melting process of gallium oxide compounds 氧化镓化合物感应熔壳过程的数值模拟

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-08 DOI: 10.1016/j.jcrysgro.2025.128409

Yanshen Wang , Mingzhi Zhu , Yuan Liu

As a typical wide-bandgap semiconductor, Gallium oxide (Ga₂O₃) crystal is an ideal substrate material for power and deep-ultraviolet devices. The traditional growth process for Ga₂O₃ single crystal requires extremely expensive Ir crucibles, which greatly hinders its application and development. This article aims to develop the induction skull melting (ISM) process for high-purity melting and single crystal growth of Ga₂O₃, without iridium crucible. Based on the multi-field coupling model, a systematical simulation was conducted to study the effect of frequency and magnitude of the induction power on the temperature evolution, the fluid flowing pattern, the meniscus shape, and the skull morphology. Simultaneously, the ignition and solidification process were also displayed. There is a good agreement between the theoretical calculations and the experimental results. The studied results demonstrate that the ISM process has the potential for the melting and growth of Ga₂O₃ single crystal.

作为一种典型的宽禁带半导体，氧化镓（Ga2O3）晶体是电力和深紫外器件的理想衬底材料。传统的Ga2O3单晶生长工艺需要极其昂贵的Ir坩埚，这极大地阻碍了其应用和发展。本文的目的是在没有铱坩埚的情况下，开发高纯度Ga2O3熔炼和单晶生长的感应颅骨熔炼（ISM）工艺。基于多场耦合模型，系统仿真研究了感应功率频率和大小对温度演变、流体流动模式、半月板形状和颅骨形态的影响。同时，还展示了材料的点火和凝固过程。理论计算与实验结果吻合较好。研究结果表明，ISM工艺具有熔化和生长Ga2O3单晶的潜力。

引用次数: 0

Crystal growth and spectroscopic performance of CdMgTe radiation detector CdMgTe辐射探测器的晶体生长和光谱性能

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-07 DOI: 10.1016/j.jcrysgro.2025.128407

Henry Chen , Susan Kutcher , Cory Rosemier , Julie Wen , Sudhir Trivedi

Although cadmium zinc telluride (CZT) is currently the material of choice for high resolution room temperature nuclear radiation detection, it has several drawbacks, making it very difficult to produce in large volumes and at low cost simultaneously. In this work, we introduce cadmium magnesium telluride (CdMgTe) as a promising alternative room temperature semiconductor detector that solves these issues. The advantages of CdMgTe over CZT, the growth, material characterization of CdMgTe, and ultimately its nuclear radiation response are studied and reported here, where energy resolution of single channel form was as good as 1.5 % at 662 keV gamma without any signal correction.

虽然碲化镉锌（CZT）是目前高分辨率室温核辐射检测的首选材料，但它有几个缺点，使得它很难同时大批量低成本生产。在这项工作中，我们介绍了碲化镉镁（CdMgTe）作为一种有前途的室温半导体探测器，解决了这些问题。CdMgTe相对于CZT的优势、CdMgTe的生长、材料特性以及最终的核辐射响应在这里进行了研究和报道，其中单通道形式的能量分辨率高达1.5%，在662 keV伽马下没有任何信号校正。

引用次数: 0

Discovery of a new magnesium iron boride Mg4Fe1.1B13.9 in the Mg-Fe-B-N system 在Mg-Fe-B-N体系中发现一种新的镁铁硼化物Mg4Fe1.1B13.9

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-06 DOI: 10.1016/j.jcrysgro.2025.128406

N.D. Zhigadlo

A new boron-rich ternary phase, Mg₄Fe_1.1B_13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB₂ during high-pressure, high-temperature (HPHT) solution growth at 3 GPa and 1960 °C. Mg₄Fe_1.1B_13.9 crystallizes in an orthorhombic structure with space group Pnam (No. 62) and lattice parameters a = 10.95(2) Å, b = 7.07(1) Å, and c = 8.72(1) Å. Structural refinement reveals a layered architecture composed of alternating layers of Mg-Fe and boron, with boron atoms forming 5-, 6-, and 7-membered ring motifs. A structural comparison indicates that Mg₄Fe_1.1B_13.9 is closely related to the Y₂ReB₆-type borides. This discovery highlights the effectiveness of the HPHT synthesis in accessing new, complex boron-rich phases. As research in the binary Mg-B system approaches saturation, the identification of Mg₄Fe_1.1B_13.9 offers new insights into the formation of phases in the Mg-Fe-B-N system. This paves the way for the guided synthesis of novel borides with unique properties in other multicomponent systems.

在Mg-Fe-B-N四元体系中发现了一种新的富硼三元相Mg4Fe1.1B13.9。在3gpa和1960℃的高压、高温（HPHT）溶液生长过程中，这种新相以板状晶体的形式出现在fe取代MgB2表面。Mg4Fe1.1B13.9为正交晶型，晶格参数为a = 10.95(2) Å， b = 7.07(1) Å， c = 8.72(1) Å。结构细化揭示了由Mg-Fe和硼交替层组成的层状结构，硼原子形成5-，6-和7元环基序。结构比较表明，Mg4Fe1.1B13.9与y2reb6型硼化物密切相关。这一发现突出了HPHT合成在获取新的、复杂的富硼相方面的有效性。随着对二元Mg-B体系的研究接近饱和，Mg4Fe1.1B13.9的鉴定为Mg-Fe-B-N体系中相的形成提供了新的见解。这为在其他多组分体系中定向合成具有独特性能的新型硼化物铺平了道路。

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引用次数: 0

Growth of ultra-clean oxide single crystals of the altermagnet candidate RuO2 交替磁体候选材料RuO2超净氧化物单晶的生长

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-05 DOI: 10.1016/j.jcrysgro.2025.128405

Shubhankar Paul , Giordano Mattoni , Hisakazu Matsuki , Thomas Johnson , Chanchal Sow , Shingo Yonezawa , Yoshiteru Maeno

We report the details of the growth of ultra-clean oxide single crystals of RuO₂, a candidate material for altermagnetism. By using a necking-structure crystal-growth tube and finely tuning the conditions of the sublimation transport method, we demonstrate a systematic control of the crystal morphology. We obtained mainly three kinds of morphologies: thick plate-like crystals up to

10 \times 5 \times 2 {mm}^{3}

with a large (101) facet, rhombohedral columnar crystals elongating along the [001] direction, and fiber and needle crystals of length up to 8 mm. These crystals show residual resistivity of about

30 n Ω cm

and a residual resistivity ratio (RRR) up to 1200, substantially higher than previous reports. We extended the resistivity modeling and resolved the discrepancy between Debye temperatures from specific heat and resistivity. These ultra-clean oxide crystals with much higher RRR than other recent studies lead us to make a decisive conclusion that the intrinsic ground state of bulk RuO₂ is paramagnetic.

本文报道了RuO2超净氧化单晶的生长过程。通过使用颈状结构的晶体生长管和微调升华传输方法的条件，我们证明了对晶体形态的系统控制。我们主要获得了三种形态：厚度达10×5×2mm3的大（101）面厚板状晶体，沿[001]方向拉长的菱形柱状晶体，以及长度达8mm的纤维和针状晶体。这些晶体的剩余电阻率约为30nΩcm，剩余电阻率比（RRR）高达1200，大大高于以前的报道。我们扩展了电阻率模型，并从比热和电阻率的角度解决了德拜温度的差异。这些超干净的氧化物晶体具有比其他近期研究高得多的RRR，这使我们得出一个决定性的结论，即大块RuO2的本征基态是顺磁性的。

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引用次数: 0

Fabrication of polarity-inverted AlN using a single high-temperature face-to-face annealing 单次高温面对面退火制备极性反转AlN

IF 2 4区材料科学 Q3 CRYSTALLOGRAPHY

Journal of Crystal Growth

Pub Date : 2025-11-05 DOI: 10.1016/j.jcrysgro.2025.128408

Kanako Shojiki , Hideto Miyake

To reduce fabrication time, a method for fabricating a vertical-polarity-inverted AlN structure on a sapphire substrate from multilayered sputtered AlN (Sp-AlN) using a single face-to-face annealing (FFA) step is desirable to reduce the fabrication time. In this study, a single FFA was performed on bilayer Sp-AlN structures fabricated using two approaches: switching the sputtering target and introducing a thin Al₂O₃ layer. However, in a stacked structure of Sp-AlN deposited using an Al metal target (Sp-AlN(Al target))/Sp-AlN deposited using a sintered AlN target (Sp-AlN(AlN target)) on sapphire, the results after a single FFA indicated that the oxygen concentration supplied by the sintered AlN target was insufficient for polarity inversion at the intended position. Therefore, Al₂O₃ was introduced as a high-oxygen-concentration layers. Consequently, after a single FFA step, the Sp-AlN(Al target)/Al₂O₃/Sp-AlN(Al target)/sapphire structure, with an Al₂O₃ thickness of more than 2 nm, exhibited a vertical-polarity-inverted AlN structure (Al-polar AlN/N-polar AlN/sapphire) with polarity inversion at the desired positions. Therefore, this route is promising for fabricating vertical-polarity-inverted AlN structures with shorter fabrication times.

为了缩短制备时间，需要采用单步面对面退火（FFA）的方法，在蓝宝石衬底上用多层溅射AlN （Sp-AlN）制备垂直极性倒置AlN结构，以缩短制备时间。在本研究中，采用切换溅射靶和引入薄Al2O3层两种方法对双层Sp-AlN结构进行了单一FFA。然而，在使用Al金属靶材（Sp-AlN(Al target)）沉积Sp-AlN /使用烧结AlN靶材（Sp-AlN(AlN target)）沉积Sp-AlN在蓝宝石上的堆叠结构中，单次FFA后的结果表明，烧结AlN靶材（Sp-AlN(AlN target)）提供的氧浓度不足以在预定位置进行极性反转。因此，Al2O3作为高氧浓度层被引入。结果表明，经过一次FFA处理后，当Al2O3厚度大于2 nm时，Sp-AlN（Al靶）/Al2O3/Sp-AlN（Al靶）/蓝宝石结构呈现出垂直极性反转AlN结构（Al-极性AlN/ n -极性AlN/蓝宝石），并在所需位置发生极性反转。因此，该方法有望以更短的制造时间制造垂直极性反转AlN结构。

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引用次数: 0