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Accelerating ferroelectric materials discovery through high-throughput first-principles screening and experimental validation 通过高通量第一原理筛选和实验验证加速铁电材料的发现
Pub Date : 2024-07-09 DOI: 10.35848/1347-4065/ad60d0
Daisuke Hirai, Tomoki Murata, Sakyo Hirose
We conducted high-throughput screening of ferroelectrics using first-principles calculations based on an existing crystal structure database. We focused on nonpolar structures with polar instability, to efficiently screen materials for their potential to undergo ferroelectric phase transitions from oxide materials in crystal structure databases. Our screening criteria included computational feasibility (excluding partial occupation), the absence of hazardous elements, and a maximum of 250 atoms in the conventional cell. Through this screening, we identified 47 ferroelectric candidates, 8 of which have already been reported as ferroelectrics. To validate our screening approach, we synthesized and evaluated several candidate materials with Dion-Jacobson-type structures and measured their dielectric and ferroelectric properties. Although the ferroelectric behavior was not initially identified in these materials, our experiments confirmed their properties. Finally, we discovered a new ferroelectric material, CsCa2Nb3O10, which exhibited a ferroelectric phase transition at 28 K, clearly demonstrating the effectiveness of our screening strategy.
我们利用基于现有晶体结构数据库的第一原理计算,对铁电材料进行了高通量筛选。我们的重点是具有极性不稳定性的非极性结构,以便从晶体结构数据库中的氧化物材料中有效筛选出可能发生铁电相变的材料。我们的筛选标准包括计算可行性(不包括部分占据)、不含危险元素以及常规晶胞中最多 250 个原子。通过筛选,我们确定了 47 种铁电候选材料,其中 8 种已被报道为铁电材料。为了验证我们的筛选方法,我们合成并评估了几种具有迪昂-雅各布森型结构的候选材料,并测量了它们的介电和铁电特性。虽然这些材料最初并未发现铁电行为,但我们的实验证实了它们的特性。最后,我们发现了一种新的铁电材料 CsCa2Nb3O10,它在 28 K 时表现出铁电相变,清楚地证明了我们筛选策略的有效性。
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引用次数: 0
Elucidation of the “jumping and dropping” phenomena of piezoelectric vibrators in high-amplitude operation in the vicinity of their mechanical resonance frequencies 阐明压电振动器在机械共振频率附近高振幅运行时的 "跳跃和下降 "现象
Pub Date : 2024-07-09 DOI: 10.35848/1347-4065/ad610d
Kazunari Adachi, Yasuhiro Yamayoshi, Takuya Ebihara, Yuya Kawanabe
The peculiar events called the “jumping and dropping” phenomena of piezoelectric ceramic vibrators in high amplitude operation have widely been known. The phenomena, which occur solely in the vicinity of the mechanical resonance frequencies of the vibrators, are the emergence of hysteresis in frequency domain with abrupt increase and decrease of the vibratory amplitude. It has long been believed that the nonlinearity of the piezoelectric materials is the dominant cause of the unstable vibratory behaviors. Nevertheless, the authors have found that they can be attributed to the local piezoelectric polarization reversals due to the electric field concentration caused by its conspicuous distortion inside the vibrators in mechanical resonance. This hypothesis has been examined by numerical and experimental investigations for hard-type piezoelectric ceramic disks vibrating in axisymmetric radially pulsating mode.
众所周知,压电陶瓷振动器在高振幅运行时会出现被称为 "跳跃和下降 "现象的奇特现象。这种现象仅发生在振动器的机械共振频率附近,是振动振幅突然增大和减小时出现的频域滞后现象。长期以来,人们一直认为压电材料的非线性是造成不稳定振动行为的主要原因。然而,作者发现,它们可以归因于局部压电极化反转,这是由于机械共振时振动器内部的明显畸变导致电场集中造成的。作者通过对以轴对称径向脉动模式振动的硬型压电陶瓷盘进行数值和实验研究,验证了这一假设。
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引用次数: 0
Effects of impedance matching network on α–γ mode transition in atmospheric pressure RF discharges 阻抗匹配网络对常压射频放电中 α-γ 模式转换的影响
Pub Date : 2024-07-08 DOI: 10.35848/1347-4065/ad606e
manqiang Du, zhenfeng Ding, Liangwen Qi, Xiaodong Wen, Bin Sun
In atmospheric pressure radio-frequency discharges, positive and negative feedback regions are defined based on the influence of varying the capacitance of the series capacitor in an inverted L-type impedance matching network on the fed RF power at the input port of the impedance matching network. The impact of the impedance matching network on the α-γ mode transition was investigated by adjusting the tuning series capacitor in the impedance matching network. The critical RF power as well as current and voltage at the α-γ mode transition is almost independent off the impedance matching network, while the counterpart immediately after the α-γ mode transition varies remarkably. The underlying mechanism is understood in terms of different feedbacks. Positive and negative feedbacks respectively promote and suppress the increment in RF power during the α-γ mode transition.
在大气压射频放电中,正反馈区和负反馈区是根据倒 L 型阻抗匹配网络中串联电容器的电容变化对阻抗匹配网络输入端口馈入射频功率的影响而定义的。通过调整阻抗匹配网络中的调谐串联电容器,研究了阻抗匹配网络对 α-γ 模式转换的影响。α-γ模式转换时的临界射频功率以及电流和电压几乎不受阻抗匹配网络的影响,而紧随α-γ模式转换之后的临界射频功率以及电流和电压则变化很大。我们可以从不同的反馈来理解其基本机制。在 α-γ 模式转换期间,正反馈分别促进和抑制射频功率的增加。
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引用次数: 0
TCAD analysis of conditions for DIBL parameter misestimation in cryogenic MOSFETs 对低温 MOSFET 中 DIBL 参数错误估计条件的 TCAD 分析
Pub Date : 2024-07-08 DOI: 10.35848/1347-4065/ad606d
Yuika Kobayashi, H. Asai, S. Iizuka, J. Hattori, T. Ikegami, Koichi Fukuda, T. Nikuni, T. Mori
The study aimed to investigate the transfer characteristics of metal-oxide-semiconductor field-effect transistors (MOSFETs) at cryogenic temperatures to elucidate the experimental conditions affecting the accurate estimation of the drain-induced barrier lowering (DIBL) parameter. Our device simulation revealed that MOSFETs featuring an underlap between the gate and source/drain edges experience a significant shift in threshold voltage (V t) in the low drain voltage (V d) region, which causes the misestimation of the DIBL parameter. This V t change is due to a notable increase in carrier concentration within the underlap region. To mitigate misestimation, confirming the dependence of the DIBL parameter on the linear region of V d serves as an effective method to ensure accurate estimation.
这项研究旨在调查金属氧化物半导体场效应晶体管(MOSFET)在低温下的传输特性,以阐明影响漏极诱导势垒降低(DIBL)参数准确估算的实验条件。我们的器件仿真显示,栅极和源极/漏极边缘之间存在欠间隙的 MOSFET 在低漏极电压 (V d) 区域的阈值电压 (V t) 会发生显著变化,从而导致 DIBL 参数的错误估计。这种 V t 变化是由于迭底区内的载流子浓度显著增加所致。为了减少误估,确认 DIBL 参数对 V d 线性区域的依赖性是确保准确估算的有效方法。
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引用次数: 0
Photonic fan-out and local selectable inversion of the optical hysteresis shape 光子扇出和光滞形状的局部可选反转
Pub Date : 2024-07-08 DOI: 10.35848/1347-4065/ad606c
Saif A. Al Graiti, M. Maafa, Son Kim Pham, Drew Maywar
We demonstrate and elucidate the local selectable inversion of the hysteresis shape of a bistable optical signal after fan-out. This selectability is based on a hysteresis-shape transformation that yields a switching contrast over 20 dB in magnitude for both the inversion clockwise (CW) and the non-inversion counterclockwise (CCW) hysteresis shapes, while maintaining input-switching powers. This behavior leverages an initial signal whose bistability is manifested by its state of polarization; a generalized Malus' law elucidates how selection is possible by controlling the transmittivity hysteresis through each local polarizer. The concept is demonstrated using a Fabry-Perot semiconductor optical amplifier to produce the initial bistable polarization-rotating signal, followed by a 1X2 fan-out and the realization of all four hysteresis shapes at each location, independent of the other location. This fan-out and selectable inversion behavior is applicable to other nonlinear photonic systems and provides new functionality for parallel optical processing.
我们展示并阐明了扇出后双稳态光信号磁滞形状的局部可选择反转。这种可选择性基于一种磁滞形状变换,在保持输入开关功率的同时,顺时针(CW)反转和逆时针(CCW)非反转磁滞形状的开关对比度均超过 20 dB。这种行为利用了初始信号的双稳态性,而初始信号的双稳态性是由其偏振状态表现出来的;一个广义的马鲁斯定律阐明了如何通过控制每个局部偏振器的透射率滞后来实现选择。我们使用法布里-珀罗半导体光放大器来演示这一概念,以产生初始双稳态偏振旋转信号,然后进行 1X2 扇出,并在每个位置实现所有四种磁滞形状,与其他位置无关。这种扇出和可选择的反转行为适用于其他非线性光子系统,并为并行光学处理提供了新的功能。
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引用次数: 0
Wafer and chip-level characterization of edge-coupled photonic integrated circuits by cascaded grating couplers and spot-size converters 通过级联光栅耦合器和光斑尺寸转换器对边缘耦合光子集成电路进行晶圆和芯片级鉴定
Pub Date : 2024-07-05 DOI: 10.35848/1347-4065/ad5fd5
Moataz Eissa, Ryuya Sasaki, Tsuyoshi Horikawa, T. Amemiya, Nobuhiko Nishiyama
This study presents an efficient testing process for characterizing silicon photonic integrated circuits. This process utilizes a coupling structure that integrates grating couplers and spot-size converters for efficient testing both at the chip and wafer levels, respectively. By leveraging wafer-level testing to estimate the characteristics of final chip-level devices, we anticipate a reduction in testing costs. To demonstrate the validity of the proposed testing process, we fabricated and measured silicon-on-insulator ring resonator devices on both wafer and chip levels. The results showed good agreement between the two levels of measurement, validating the effectiveness of our proposed testing process.
本研究提出了一种用于鉴定硅光子集成电路的高效测试流程。该流程利用一种耦合结构,集成了光栅耦合器和点尺寸转换器,可分别在芯片级和晶圆级进行高效测试。通过利用晶圆级测试来估算最终芯片级器件的特性,我们预计测试成本将会降低。为了证明所建议的测试流程的有效性,我们在晶圆和芯片级制造并测量了硅绝缘体环形谐振器器件。结果表明,两种测量水平之间的一致性很好,验证了我们提出的测试流程的有效性。
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引用次数: 0
Polarization at the compositional interface in Nb-doped metastable TiO2-SnO2 solid solutions 掺铌可褪色 TiO2-SnO2 固溶体中成分界面的极化现象
Pub Date : 2024-07-03 DOI: 10.35848/1347-4065/ad5e8d
Takashi Teranishi, Junsuke Satake, Shinya Kondo, Akira Kishimoto
Polarization architecture was incorporated into metastable Nb-doped TiO2-SnO2 to deliver electron accumulation at the localized TiO2-SnO2 compositionally fluctuating interface. Specimens were quenched from various holding temperatures to ambient temperature in air to avoid bimodal decomposition into TiO2 and SnO2 endmembers. At the lowest sintering temperature of 1,400°C, the mixed phase containing TiO2- and SnO2-rich compositions existed as an intermediate state to the single-phase solid solution. The phase boundary became more ambiguous with increasing sintering temperature, and the compositional fluctuation size reduced to single nanometers at 1,500°C. The permittivity due to the interfacial polarization, ε interface, increased steadily with increasing sintering temperature. The larger ε interface values at higher temperatures are attributed to the greater density of the compositionally fluctuating phase interface, which leads to greater electron accumulation at the energy barrier between the two semiconducting layers.
在掺铌的 TiO2-SnO2 中加入了偏振结构,以便在局部的 TiO2-SnO2 成分波动界面上实现电子积聚。试样从不同的保温温度淬火到空气中的环境温度,以避免双峰分解成 TiO2 和 SnO2 内构件。在 1,400°C 的最低烧结温度下,富含 TiO2 和 SnO2 成分的混合相作为单相固溶体的中间状态存在。随着烧结温度的升高,相界变得更加模糊,成分波动尺寸在 1,500°C 时减小到单纳米。界面极化导致的介电常数ε界面随着烧结温度的升高而稳定增加。温度越高,ε界面值越大,这是因为成分波动相界面的密度越大,导致电子在两个半导体层之间的能障处聚集越多。
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引用次数: 0
High-mobility and high-reliability Zn-incorporated amorphous In2O3-based thin-film transistors 高移动性和高可靠性 Zn 掺杂非晶 In2O3 基薄膜晶体管
Pub Date : 2024-07-03 DOI: 10.35848/1347-4065/ad5ee6
Yuzhang Wu, Y. Magari, P. Ghediya, Yu-qiao Zhang, Y. Matsuo, Hiromichi Ohta
Polycrystalline indium oxide-based thin film transistors (In2O3 TFTs) have attracted considerable attention because of high field effect mobility (μFE ~100 cm2 V−1 s−1). However, In2O3 TFTs exhibit poor reliability owing to the adsorption and/or desorption of gas molecules at the grain boundaries. The incorporation of Zn suppresses the crystallization of In2O3. Herein, we systematically studied the effect of Zn incorporation into In2O3 TFTs. The crystallization of In2O3 was suppressed when the Zn concentration ranging from 25% to 68%. Amorphous IZO TFTs with 25% Zn exhibited the highest μFE of 41 cm2 V−1 s−1 and excellent reliability. In contrast, polycrystalline IZO TFTs showed a low μFE <12 cm2 V−1 s−1 due to the formation of grain boundaries, and poor reliability after positive gate bias, mostly due to electron trapping at the polycrystalline/insulator interface. These results render an approach to realize In2O3 TFTs that show reasonably high μFE and excellent reliability.
基于氧化铟的多晶薄膜晶体管(In2O3 TFT)因其高场效应迁移率(μFE ~100 cm2 V-1 s-1)而备受关注。然而,由于气体分子在晶界的吸附和/或解吸,In2O3 TFT 的可靠性较差。Zn 的加入抑制了 In2O3 的结晶。在此,我们系统地研究了在 In2O3 TFT 中掺入 Zn 的影响。当锌浓度在 25% 至 68% 之间时,In2O3 的结晶受到抑制。含锌 25% 的无定形 IZO TFT 的 μFE 值最高,达到 41 cm2 V-1 s-1,可靠性极佳。相比之下,多晶 IZO TFT 由于晶界的形成而显示出较低的μFE <12 cm2 V-1 s-1,并且在正栅极偏压后可靠性较差,这主要是由于多晶/绝缘体界面上的电子捕获造成的。这些结果提供了一种实现 In2O3 TFT 的方法,这种 TFT 具有相当高的μFE 值和出色的可靠性。
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引用次数: 0
Dissolution dynamics of poly(4-hydroxystyrene) partially protected with t-butoxycarbonyl group in alkyltrimethylammonium hydroxide aqueous developers 在烷基三甲基氢氧化铵水溶液显影剂中部分受叔丁氧羰基保护的聚(4-羟基苯乙烯)的溶解动力学
Pub Date : 2024-07-02 DOI: 10.35848/1347-4065/ad5e26
Jiahao Wang, Takahiro Kozawa
Novel developers with low biotoxicity have attracted considerable attention with respect to ensuring environmental sustainability. In this study, the dissolution dynamics of poly(4-hydroxylstyrene) (PHS) partially protected with a t-butoxycarbonyl (t-Boc) group in alkyltrimethylammonium hydroxide and tetraethylammonium hydroxide aqueous solutions (0.26 N) were investigated by the quartz crystal microbalance method. One of the methyl groups of tetramethylammonium hydroxide (TMAH) was substituted by ethyl, propyl, and butyl groups. Depending on the developer used, the dissolution dynamics of PHS and t-Boc-protected PHS (t-Boc PHS) films showed different tendencies. The dissolution rate of PHS was higher in the TMAH developer than in the butyltrimethylammonium hydroxide (B-TMAH) developer, whereas that of the t-Boc PHS (30 mol%-protected) film was higher in the B-TMAH developer than in the TMAH developer. The elongation of one of the alkyl chains is beneficial for the penetration of the developer and the separation of nonpolar molecular interactions among t-Boc PHS molecules.
生物毒性低的新型显影剂在确保环境可持续性方面备受关注。本研究采用石英晶体微天平法研究了部分受叔丁氧羰基(t-Boc)保护的聚(4-羟基苯乙烯)(PHS)在烷基三甲基氢氧化铵和四甲基氢氧化铵水溶液(0.26 N)中的溶解动力学。四甲基氢氧化铵(TMAH)的一个甲基被乙基、丙基和丁基取代。根据所用显影剂的不同,PHS 和 t-Boc 保护 PHS(t-Boc PHS)薄膜的溶解动力学表现出不同的趋势。PHS 在 TMAH 显影剂中的溶解速率高于在丁基三甲基氢氧化铵(B-TMAH)显影剂中的溶解速率,而 t-Boc PHS(30 摩尔% 保护)薄膜在 B-TMAH 显影剂中的溶解速率高于在 TMAH 显影剂中的溶解速率。其中一条烷基链的伸长有利于显影剂的渗透和 t-Boc PHS 分子间非极性分子相互作用的分离。
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引用次数: 0
Dissolution dynamics of partially protected poly(4-hydroxystyrene) in organic developers investigated by quartz crystal microbalance (QCM) method 石英晶体微天平 (QCM) 法研究部分保护聚(4-羟基苯乙烯)在有机显影剂中的溶解动力学
Pub Date : 2024-07-02 DOI: 10.35848/1347-4065/ad5e27
Yuko Tsutsui Ito, Kyoko Watanabe, Takahiro Kozawa, Kazuo Sakamoto, Makoto Muramatsu
Poly(4-hydroxystyrene) (PHS) molecules in solid films are connected each other through polar and nonpolar molecular interaction and hydrogen bonds. Although the dissociation of phenolic hydroxyl groups plays the major role in the dissolution of PHS films in tetramethylammonium hydroxide (TMAH) aqueous developer, it is important to clarify the effects of other interactions. In this study, we investigated the dissolution dynamics of partially protected PHS in organic developers by a quartz crystal microbalance method to deepen the fundamental understanding of the dissolution dynamics of chemically amplified resists. The dissolution dynamics in the solvents, in which the phenolic hydroxyl groups are hardly dissociated, was measured. In 50 vol% methanol aqueous developer, a large swelling was observed. By decreasing the polarity of developer, the dissolution dynamics was significantly changed. In the hexyl acetate, the dissolution kinetics of PHS films became similar to that in TMAH aqueous developer although the dissolution mechanism is different.
固体薄膜中的聚(4-羟基苯乙烯)(PHS)分子通过极性和非极性分子相互作用和氢键相互连接。虽然酚羟基的解离是 PHS 薄膜在四甲基氢氧化铵(TMAH)水性显影剂中溶解的主要原因,但明确其他相互作用的影响也很重要。在本研究中,我们采用石英晶体微天平法研究了部分保护 PHS 在有机显影剂中的溶解动力学,以加深对化学放大抗蚀剂溶解动力学的基本认识。测量了酚羟基在溶剂中的溶解动力学,在溶剂中酚羟基几乎不解离。在 50% 的甲醇水溶液显影剂中,观察到了较大的膨胀。通过降低显影剂的极性,溶解动力学发生了显著变化。在乙酸己酯中,PHS 薄膜的溶解动力学与在 TMAH 水性显影剂中的溶解动力学相似,但溶解机理不同。
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引用次数: 0
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Japanese Journal of Applied Physics
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