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Performance Improvement of the Triboelectric-Electromagnetic Hybrid Generator with a Differential Mechanism by Wind Driving 风力驱动差动摩擦电磁混合发电机性能的改进
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-02 DOI: 10.1021/acsaelm.5c02163
Zhaoxin Liu, , , Xiang Li, , , Bingyu Xu, , , Hang Yu, , , Qinglong Wei, , , Jinqi Cai, , , Yuying Cao*, , and , Tinghai Cheng*, 

This work presents a wind-driven triboelectric-electromagnetic hybrid generator with a differential mechanism (DW-TEHG) for enhanced wind energy harvesting. The design employs upper and lower wind scoops driving counter-rotating flywheels within a differential system, enabling both single-scoop operation and dual-scoop codriving modes. This configuration compensates for wind intermittency by simultaneously capturing energy from different heights. The hybrid approach leverages triboelectric nanogenerators (TENGs) for low-frequency efficiency and electromagnetic generators (EMGs) for higher-frequency performance. Under dual-scoop codriving at 14.4 m/s wind speed, TENG modules achieve 257 V and 15.8 μA. demonstrating a 37% enhancement in power output compared with single wind-scoop driving. The system demonstrates a low start-up wind speed (3.6 m/s single scoop; 4.9 m/s dual scoop) and effectively powers applications including 900 LEDs and a 20 mW temperature detector at 12.0 m/s. By overcoming traditional limitations of high start-up thresholds and intermittent output, the DW-TEHG provides a robust solution for sustainable micropower generation in urban environments with variable wind conditions.

这项工作提出了一种风力驱动的带有差动机构的摩擦电-电磁混合发电机(DW-TEHG),用于增强风能收集。该设计采用上下风铲驱动差动系统内的反向旋转飞轮,实现单铲操作和双铲共驱动模式。这种结构通过同时捕获来自不同高度的能量来补偿风的间歇性。这种混合方法利用摩擦电纳米发电机(TENGs)来提高低频效率,利用电磁发电机(emg)来提高高频性能。在14.4 m/s风速下,TENG模块的输出功率达到257 V和15.8 μ a,与单风勺驱动相比,输出功率提高了37%。该系统具有较低的启动风速(单勺3.6米/秒;双勺4.9米/秒),并能以12.0米/秒的速度有效地为900个led和20兆瓦温度探测器等应用供电。通过克服传统的高启动阈值和间歇性输出的限制,DW-TEHG为在可变风力条件下的城市环境中可持续的微型发电提供了强大的解决方案。
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引用次数: 0
A Dual Strategy of Steric Hindrance and Fluorination for Aggregation-Resistant and High-Performance Hole-Transport Monolayers 抗聚集和高性能空穴输运单层的位阻和氟化双重策略
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-02 DOI: 10.1021/acsaelm.5c02164
Chunhui Liu, , , Yuchen Lian, , , Zihan Lin, , , Jiali Song, , , Zhen Wang*, , and , Yanming Sun*, 

Carbazole phosphonic acids (PACzs), with 2PACz being the most prominent example, have emerged as promising monolayer hole-transporting layers (HTLs) in organic solar cells (OSCs) for modifying the work function (WF) of ITO electrodes. However, 2PACz tends to aggregate on ITO, resulting in significant surface inhomogeneity. To address this, we designed a series of phenyl-substituted PACzs. The phenyl incorporation introduces torsional steric hindrance that effectively suppresses molecular self-aggregation. By further introducing varying numbers of fluorine atoms, we precisely tuned the WF of the ITO/PACz interface. The resulting phenyl PACzs form uniform monolayers and serve as efficient HTLs. A fluorinated phenyl PACz-based OSC achieved a power conversion efficiency of 19.37%, outperforming the 18.53% obtained with 2PACz. Moreover, devices with these HTLs exhibit enhanced thermal stability, maintaining T80 over 3000 h, far exceeding the 20 h observed for 2PACz-based OSCs. This study demonstrates the effectiveness of steric hindrance and fluorine incorporation in developing self-assembly monolayer for high-performance and stable OSCs.

咔唑膦酸(pacz),以2PACz为最突出的例子,已经成为有机太阳能电池(OSCs)中有前途的单层空穴传输层(HTLs),用于改变ITO电极的功函数(WF)。然而,2PACz倾向于聚集在ITO上,导致明显的表面不均匀性。为了解决这个问题,我们设计了一系列苯基取代的pacz。苯基掺入引入扭转位阻,有效抑制分子自聚集。通过进一步引入不同数量的氟原子,我们精确地调整了ITO/PACz界面的WF。所得的苯基pacz形成均匀的单层,并作为高效的HTLs。氟化苯基pacz基OSC的功率转换效率为19.37%,优于2PACz的18.53%。此外,具有这些HTLs的器件表现出增强的热稳定性,在3000小时内保持T80,远远超过基于2pacz的OSCs观察到的20小时。本研究证明了空间位阻和氟的掺入在开发高性能稳定的自组装单层OSCs中的有效性。
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引用次数: 0
Magnon-Magnon Interaction Induced by Dynamic Coupling in a Hybrid Magnonic Crystal 混合磁振子晶体中动态耦合诱导的磁振子相互作用
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-02 DOI: 10.1021/acsaelm.5c02128
Rawnak Sultana, , , Mojtaba Taghipour Kaffash, , , Gianluca Gubbiotti, , , Yi Ji, , , M. Benjamin Jungfleisch, , and , Federico Montoncello*, 

We report a combined experimental and numerical investigation of spin-wave dynamics in a hybrid magnonic crystal consisting of a CoFeB artificial spin ice (ASI) of stadium-shaped nanoelements patterned atop a continuous NiFe film separated by a 5 nm Al2O3 spacer. Using Brillouin light scattering spectroscopy, we probe the frequency dependence of thermal spin waves as functions of applied magnetic field and wavevector, revealing the decisive role of interlayer dipolar coupling in the magnetization dynamics. Micromagnetic simulations complement the experiments, showing a strong interplay between ASI edge modes and backward volume modes in the NiFe film. The contrast in saturation magnetization between CoFeB and NiFe enhances this coupling, leading to a pronounced hybridization manifested as a triplet of peaks in the BLS spectra─predicted by simulations and observed experimentally. This magnon–magnon coupling persists over a wide magnetic field range, shaping both the spin-wave dispersion at fixed fields and the full frequency-field response throughout the magnetic hysteresis loop. Our findings establish how ASI geometry can selectively enhance specific spin-wave wavelengths in the underlying film, thereby boosting their amplitude and identifying them as preferential channels for spin wave transmission and manipulation.

我们报告了一项结合实验和数值研究的混合磁子晶体中的自旋波动力学,该晶体由体育场形状的纳米元素组成的CoFeB人工自旋冰(ASI)组成,这些元素被5 nm Al2O3间隔层分隔在连续的NiFe膜上。利用布里渊光散射光谱,研究了热自旋波随外加磁场和波向量的频率依赖关系,揭示了层间偶极耦合在磁化动力学中的决定性作用。微磁模拟补充了实验,显示了NiFe薄膜中ASI边缘模式和向后体积模式之间的强烈相互作用。CoFeB和NiFe之间的饱和磁化强度的对比增强了这种耦合,导致明显的杂化,在BLS光谱中表现为三重峰,这是通过模拟和实验观察预测的。这种磁振子-磁振子耦合在很宽的磁场范围内持续存在,形成了固定场下的自旋波色散和整个磁滞回线的全频场响应。我们的研究结果确定了ASI几何结构如何选择性地增强底层膜中的特定自旋波波长,从而提高其振幅,并将其确定为自旋波传输和操纵的优先通道。
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引用次数: 0
Flexible Piezoelectric Sensor for Real-Time Comprehensive Cardiovascular Monitoring 用于心血管实时综合监测的柔性压电传感器
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-02 DOI: 10.1021/acsaelm.5c02070
Nathan Zhang, , , Sun Hwa Kwon, , and , Lin Dong*, 

Wearable cardiovascular monitoring requires sensitive sensors and body-conforming electronics for reliable and automatic signal processing. Here, we present a fully self-contained platform that integrates a piezoelectric nanofibrous sensor with a custom flexible printed circuit board (PCB) for on-body charge amplification and filtering. Fabricated on a polyimide substrate with an ultralow bias current amplifier, the PCB preserves high-impedance piezoelectric signals for on-body signal processing. Electromechanical tests verified stable, linear performance improved by thermal annealing. System-level evaluation showed robust operation during cardiovascular monitoring, capturing radial, carotid, and seismocardiogram signals and extracting key cardiac parameters, demonstrating its potential as a practical, comprehensive, and wearable biosensing solution.

可穿戴式心血管监测需要灵敏的传感器和符合人体的电子设备来进行可靠和自动的信号处理。在这里,我们提出了一个完全独立的平台,将压电纳米纤维传感器与定制的柔性印刷电路板(PCB)集成在一起,用于体内电荷放大和滤波。在聚酰亚胺衬底上制造,具有超低偏置电流放大器,PCB保留高阻抗压电信号,用于体上信号处理。机电测试证实稳定,线性性能通过热退火得到改善。系统级评估显示,在心血管监测过程中,捕获桡动脉、颈动脉和地震心电图信号,提取关键心脏参数,显示了其作为一种实用、全面、可穿戴的生物传感解决方案的潜力。
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引用次数: 0
Bidirectional Magnetization Switching in a Ferrimagnetic Insulator by a Monochiral Cu(II)–Leucine Complex 单手性Cu(II) -亮氨酸配合物在铁磁绝缘体中的双向磁化开关
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-02 DOI: 10.1021/acsaelm.5c02560
Wei-Hsiang Liao, , , Joshua S. Webb, , , Yu-Hui Xue, , , Yao Zhang, , , Yu-Ying Chang, , , Muhammad Ali Hashmi, , , Patricia A. Hunt, , , Tilo Söhnel, , , Simon Granville*, , , Yu-Cheng Shao*, , , Muhammad Hanif*, , and , Hua-Shu Hsu*, 

Recent studies have demonstrated that magnetization switching in ferromagnets can be achieved through adsorbing chiral molecules on the surface without the need for current or external magnetic fields, offering a low-power mechanism for applications in spintronic devices. Molecules of opposite chirality cause opposite direction reversals of magnetization through the chiral-induced spin selectivity (CISS) mechanism. In this study, we demonstrate bidirectional magnetization switching in thin films of the ferrimagnetic insulator TmIG using a single-handed chiral molecule─a Cu coordination polymer of d-leucine. Through UV–vis circular dichroism and X-ray absorption spectroscopy, we determined that switching between different magnetic orientations is associated with interactions of the Cu molecules of d-leucine with the two distinct sublattices of the Fe ions in the TmIG, at the octahedral and tetrahedral sites. These results demonstrate that the CISS-driven magnetization switching in ferrimagnets is site-selective and energy-resolved. Our study demonstrates the unexpected versatility of the CISS mechanism for magnetization switching in ferrimagnets using single-chirality materials, thereby expanding the potential applications of chiral molecule adsorption-induced magnetization flipping.

最近的研究表明,铁磁体中的磁化开关可以通过在表面吸附手性分子来实现,而不需要电流或外部磁场,这为自旋电子器件的应用提供了一种低功耗机制。相反手性的分子通过手性诱导自旋选择性(CISS)机制引起相反方向的磁化反转。在这项研究中,我们使用单手性分子─d-亮氨酸的Cu配位聚合物,证明了铁磁绝缘体TmIG薄膜的双向磁化开关。通过紫外-可见圆二色性和x射线吸收光谱,我们确定了不同磁取向之间的切换与d-亮氨酸的Cu分子与TmIG中铁离子的两个不同亚晶格在八面体和四面体位置的相互作用有关。这些结果表明,ciss驱动的铁磁体磁化开关具有位置选择性和能量分辨性。我们的研究展示了单手性材料在铁磁体中磁化开关的CISS机制的意想不到的多功能性,从而扩大了手性分子吸附诱导磁化翻转的潜在应用。
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引用次数: 0
Surface Engineering of Ti–Pt Bottom Electrodes for Precise Texture Control of PZT Thin Films on Si 用于硅基PZT薄膜织构精确控制的Ti-Pt底电极表面工程
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-01 DOI: 10.1021/acsaelm.5c01699
Antony Jeyaseelan, , , N. Javed, , , Vijayendra Shastri, , , Shubham Kumar Parate, , , Gayathri Pillai, , , Pavan Nukala*, , and , Rudra Pratap*, 

Growing ferroelectric films with different textures under identical process conditions poses a significant materials challenge. The texture of the ferroelectric films is largely influenced by the underlying substrate. Ti/Pt deposited on silicon is widely used as a bottom electrode and substrate for the growth of PZT thin films. In this study, we developed a novel two-step deposition process to engineer the surface of the Ti/Pt bottom electrode, enabling the growth of distinct (100) and (111) textured PZT thin films on different regions of the same silicon wafer. Using photolithography, we successfully sputter-deposited monolayer and bilayer Ti/Pt on separate regions of the wafer, allowing for controlled texture formation under identical processing conditions. We found that the bilayer Ti/Pt bottom electrode effectively suppressed Ti diffusion and oxide formation, critical factors for achieving (100) textured PZT growth. In contrast, the monolayer Ti/Pt exhibited Ti diffusion and oxide formation, leading to the growth of (111) textured PZT. Ferroelectric and piezoelectric measurements showed that (100) textured films exhibited enhanced piezoelectric and dielectric properties, (d33,f(100)= 115 pm/V, d33,f(111)= 36 pm/V). These findings highlight the potential of surface-engineered Ti/Pt electrodes in optimizing PZT thin films for piezoelectric MEMS applications.

在相同的工艺条件下生长具有不同结构的铁电薄膜是一个重大的材料挑战。铁电薄膜的织构很大程度上受底层衬底的影响。沉积在硅上的Ti/Pt被广泛用作PZT薄膜生长的底电极和衬底。在这项研究中,我们开发了一种新的两步沉积工艺来设计Ti/Pt底电极的表面,使得在同一硅片的不同区域上生长出不同的(100)和(111)纹理PZT薄膜。利用光刻技术,我们成功地在晶圆的不同区域溅射沉积单层和双层Ti/Pt,允许在相同的加工条件下控制纹理的形成。我们发现双层Ti/Pt底部电极有效地抑制了Ti的扩散和氧化物的形成,这是实现(100)织构PZT生长的关键因素。相反,单层Ti/Pt表现出Ti扩散和氧化物形成,导致(111)织构PZT的生长。铁电和压电测量表明,(100)织合膜具有增强的压电和介电性能,(d33,f(100)= 115 pm/V, d33,f(111)= 36 pm/V)。这些发现突出了表面工程Ti/Pt电极在优化压电MEMS应用的PZT薄膜方面的潜力。
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引用次数: 0
Rapid Wavelength Classification Using Deep Learning on Truncated Temporal Signals in Cu2O/Si Self-Powered Photodetector Arrays Cu2O/Si自供电光电探测器阵列中截断时间信号的深度学习快速波长分类
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-01 DOI: 10.1021/acsaelm.5c01890
Yu-Syuan Lin, , , Yi-Tsung Tsai, , , Su-Yu Liao, , , Wen-Jeng Hsueh, , and , Chun-Ying Huang*, 

Conventional machine learning approaches for wavelength recognition using photodetectors typically rely on complete time-series photocurrent curves to extract critical temporal features such as rise and decay times. However, acquiring the full response curve can be time-consuming and impractical for real-time or edge applications. In this study, we propose a deep learning framework utilizing LSTM and BiLSTM networks to classify four distinct wavelengths (365, 465, 560, and 730 nm) based on truncated photocurrent signals from a self-powered Cu2O/Si photodetector array. The BiLSTM model achieved perfect classification accuracy (100%) with only the first 40 ms of the 150 ms signal when configured with 64 hidden units, demonstrating the feasibility of early-stage inference. In contrast, LSTM required the full temporal profile for comparable performance. The BiLSTM also exhibited strong robustness across varying training/test splits and random initializations, highlighting its generalization and reproducibility. These results demonstrate the potential of combining truncated temporal data with bidirectional deep learning to enable fast, efficient, and filter-free spectral sensing suitable for real-time edge-deployed applications.

使用光电探测器进行波长识别的传统机器学习方法通常依赖于完整的时间序列光电流曲线来提取关键的时间特征,如上升和衰减时间。然而,对于实时或边缘应用程序,获取完整的响应曲线既耗时又不切实际。在这项研究中,我们提出了一个利用LSTM和BiLSTM网络的深度学习框架,基于自供电Cu2O/Si光电探测器阵列的截短光电流信号对四个不同波长(365、465、560和730 nm)进行分类。当配置64个隐藏单元时,BiLSTM模型仅对150 ms信号的前40 ms进行了完美的分类准确率(100%),证明了早期推理的可行性。相比之下,LSTM需要完整的时间配置文件才能获得相当的性能。BiLSTM在不同的训练/测试分割和随机初始化中也表现出很强的鲁棒性,突出了其泛化和可重复性。这些结果表明,将截断的时间数据与双向深度学习相结合,可以实现快速、高效、无滤波器的光谱传感,适用于实时边缘部署应用。
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引用次数: 0
High-Temperature Atomic Layer Deposition of Thermal-Oxide-Quality SiO2 Using Methyltrichlorosilane 使用甲基三氯硅烷制备热氧化质SiO2的高温原子层沉积
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-01 DOI: 10.1021/acsaelm.5c02008
Okhyeon Kim, , , Jae-Seok An, , , Tanzia Chowdhury, , , Changgyu Kim, , , Khabib Khumaini, , , Hye-Lee Kim, , , Jung-Woo Park, , and , Won-Jun Lee*, 

Continuous scaling of three-dimensional (3D) NAND flash memory requires high-quality, conformal silicon oxide (SiO2) insulating layers that can be deposited at high temperatures. We introduce methyltrichlorosilane (CH3SiCl3) as a silicon precursor for atomic layer deposition (ALD) that overcomes the stability-reactivity trade-off of conventional precursors. The objective was to maintain the thermal stability of the thermally robust SiCl4 molecule while significantly improving its reactivity by replacing its chlorine ligands with other ligands. We selected the CH3SiCl3 precursor via density functional theory (DFT) screening due to its combination of high thermolysis resistance (activation energy of 3.40 eV) and superior surface reactivity, with reaction rates approximately 82 times faster than those of SiCl4 at 700 °C. Thermal ALD using CH3SiCl3 and O2/H2 exhibits a pure ALD window of up to 750 °C with a low saturation dose of 1.9 × 106 L, yielding stoichiometric SiO2 films with excellent conformality in high-aspect-ratio structures. Electrical characterization revealed that the electrical properties are nearly identical to those of thermal oxide, a leakage current density of 0.22 nA·cm–2 at 2 MV·cm–1 and an oxide-trapped charge density of 0.32 × 109 cm–2. This work demonstrates that high-temperature ALD enabled by CH3SiCl3 is a viable method for the conformal deposition of thermal-oxide-like SiO2 for advanced semiconductor integration. It also validates a rational, computation-guided approach to identify precursors.

三维(3D) NAND闪存的连续缩放需要高质量、可在高温下沉积的保形氧化硅(SiO2)绝缘层。我们引入甲基三氯硅烷(CH3SiCl3)作为原子层沉积(ALD)的硅前驱体,克服了传统前驱体的稳定性和反应性权衡。目的是保持热鲁棒SiCl4分子的热稳定性,同时通过用其他配体取代其氯配体显著提高其反应性。我们通过密度泛函理论(DFT)筛选选择了CH3SiCl3前驱体,因为它具有高的热裂解能力(活化能为3.40 eV)和优异的表面反应活性,在700°C时的反应速率比SiCl4快约82倍。使用CH3SiCl3和O2/H2进行热ALD,显示出高达750°C的纯ALD窗口,低饱和剂量为1.9 × 106 L,生成具有高宽高比结构优良一致性的化学测量SiO2薄膜。电学表征表明,该材料的电学性能与热氧化物几乎相同,在2 MV·cm-1下的泄漏电流密度为0.22 nA·cm-2,氧化物捕获电荷密度为0.32 × 109 cm-2。这项工作表明,CH3SiCl3实现的高温ALD是一种可行的方法,可用于高级半导体集成的热氧化物样SiO2的保形沉积。它还验证了一种合理的、计算引导的方法来识别前体。
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引用次数: 0
Wavelength-Selective Photocurrent Polarity Switching in Back-to-Back MoOx/Sb2S3/Sb2Te3 Heterojunctions for Secure Optical Encryption 用于安全光加密的背对背MoOx/Sb2S3/Sb2Te3异质结波长选择性光电流极性开关
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-31 DOI: 10.1021/acsaelm.5c02118
Lin Hui, , , Mingxuan Yang, , , Fan He*, , , Cheng Xiao, , , Huadong Wen, , , Zilin Zhu, , and , Min Zhang, 

Bipolar photodetectors (BPDs) featuring switchable photocurrent polarity represent a transformative advancement in optoelectronic systems, unlocking functionalities beyond conventional intensity-based detection. In this work, we present an MoOx/Sb2S3/Sb2Te3 heterojunction device specifically engineered to achieve wavelength-dependent reversal of photocurrent polarity. Through strategic band alignment mediated by a MoOx interlayer, the device exhibits distinct photocurrent polarities: negative responses for wavelengths ≤ 700 nm and positive responses for wavelengths ≥ 775 nm. The optimized heterostructure delivers impressive performance metrics, with responsivities reaching −48.7 nA/mW at 685 nm and +49.0 nA/mW at 775 nm, coupled with a −3 dB bandwidth of 46.4 kHz. Critically, we leverage the device’s capability for polarity-based signal discrimination to validate its practical utility in encrypted optical communication, successfully reconstructing both ASCII codes and images from superimposed interference signals. By combining self-powered operation, structural simplicity, straightforward fabrication, spectral programmability, and functional versatility, this work not only advances the fundamental understanding of bipolar photoresponse mechanisms but also paves the way for low-cost, scalable BPDs in secure optoelectronic systems.

具有可切换光电流极性的双极光电探测器(bpd)代表了光电系统的变革性进步,解锁了传统的基于强度的检测之外的功能。在这项工作中,我们提出了一个MoOx/Sb2S3/Sb2Te3异质结器件,专门用于实现光电流极性的波长依赖性反转。通过MoOx中间层介导的策略性波段对准,器件表现出不同的光电流极性:波长≤700 nm时为负响应,波长≥775 nm时为正响应。优化后的异质结构提供了令人印象深刻的性能指标,685 nm和775 nm的响应率分别达到- 48.7 nA/mW和+49.0 nA/mW,以及46.4 kHz的- 3 dB带宽。关键的是,我们利用该设备的基于极性的信号识别能力来验证其在加密光通信中的实际应用,成功地从叠加的干扰信号中重建ASCII码和图像。通过结合自供电操作,结构简单,制造简单,光谱可编程性和功能多功能性,这项工作不仅推进了对双极光响应机制的基本理解,而且为安全光电系统中低成本,可扩展的bpd铺平了道路。
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引用次数: 0
High-Throughput Theoretical Analysis of All-Inorganic Mixed Perovskites Using Deep Learning 基于深度学习的全无机混合钙钛矿高通量理论分析
IF 4.7 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-12-31 DOI: 10.1021/acsaelm.5c02078
Si Thu Khit, , , Minghui Niu, , , Xiaowei Xu, , , Gina Jinna Chen, , , Perry Ping Shum, , and , Aung Ko Ko Kyaw*, 

All-inorganic perovskite solar cells (PSCs) have gained attention for next-generation photovoltaics due to their superior thermodynamic and optoelectronic stability over hybrid perovskites. Traditionally, the discovery of potential perovskite materials has relied on laborious and costly experiments, but advances in computational methods and artificial intelligence now enable high-throughput exploration. In this study, we present a deep learning workflow that integrates density functional theory (DFT) calculations with a state-of-the-art graph neural network (GNN) model to predict the properties of all-inorganic mixed perovskites suitable for stable single-junction PSCs. Our findings suggest that the stability of perovskites can be improved by incorporating a high chlorine (Cl) ratio, while the associated bandgap widening can be controlled by adjusting the elemental ratio at the B-site. Moreover, mixing Cl with bromine (Br) at the X-site and tin (Sn) with calcium (Ca) or Strontium (Sr) at the B-site yields the lowest mixing energies among nonlead perovskites, a key factor in mitigating phase segregation in mixed compositions. Overall, this workflow provides an effective approach for the discovery of highly functional perovskite materials within a significantly reduced time frame.

全无机钙钛矿太阳能电池(PSCs)由于其优于混合钙钛矿的热力学和光电子稳定性而受到下一代光伏电池的关注。传统上,潜在钙钛矿材料的发现依赖于费力且昂贵的实验,但计算方法和人工智能的进步现在使高通量的探索成为可能。在本研究中,我们提出了一种深度学习工作流,该工作流将密度泛函理论(DFT)计算与最先进的图神经网络(GNN)模型相结合,以预测适合稳定单结psc的全无机混合钙钛矿的性质。我们的研究结果表明,钙钛矿的稳定性可以通过加入高氯(Cl)比来提高,而相关的带隙加宽可以通过调节b位元素比来控制。此外,在x位将Cl与溴(Br)混合,在b位将锡(Sn)与钙(Ca)或锶(Sr)混合,在非铅钙钛矿中产生最低的混合能,这是减轻混合成分中相偏析的关键因素。总的来说,该工作流程为在显著缩短的时间内发现高功能钙钛矿材料提供了一种有效的方法。
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引用次数: 0
期刊
ACS Applied Electronic Materials
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