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Hazardous gas adsorption on Zr-doped SiC monolayer: A density functional theory study 掺锆SiC单层膜吸附有害气体的密度泛函理论研究
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-24 DOI: 10.1016/j.mssp.2026.110461
Abdellatif Abdesselem , Chaouki Siouani , Sofiane Mahtout , Ali Alouache
Previous theoretical studies have consistently shown that pristine SiC monolayers exhibit weak interactions with most hazardous gas molecules, limiting their applicability in gas capture, sensing, and catalysis. To overcome this limitation, this work employs first-principles density functional theory to investigate Zr substitutional doping as a strategy to activate the SiC surface and enhance its adsorption performance. Comprehensive analyses, including structural, electronic, charge-density difference (CDD), electron localization function (ELF), work function (WF), and recovery time, were conducted. Zr doping significantly strengthens gas adsorption and improves sensitivity. NO2, NO, NH3, CO, and COS exhibit strong chemisorption on Zr–SiC, whereas CO2 remains weakly physisorbed. Pronounced work-function shifts, particularly for NO2 and NO, demonstrate the strong potential of Zr–SiC for work-function-based gas sensing. Recovery-time analysis further indicates that these systems can operate effectively as toxic-gas sensors with moderate thermal activation. Overall, Zr doping is an effective approach for enhancing the capturing and gas-sensing performance of SiC monolayers, while also opening pathways for future exploration in catalytic applications.
先前的理论研究一致表明,原始的SiC单层与大多数有害气体分子的相互作用弱,限制了它们在气体捕获、传感和催化方面的适用性。为了克服这一限制,本工作采用第一性原理密度泛函理论研究了Zr取代掺杂作为激活SiC表面和提高其吸附性能的策略。进行结构、电子、电荷密度差(CDD)、电子定位函数(ELF)、功函数(WF)、恢复时间等综合分析。Zr掺杂明显增强气体吸附,提高灵敏度。Zr-SiC表面对NO2、NO、NH3、CO和COS具有较强的化学吸附作用,而对CO2的物理吸附作用较弱。明显的工作功能转变,特别是对于NO2和NO,表明Zr-SiC在基于工作功能的气体传感方面具有强大的潜力。恢复时间分析进一步表明,这些系统可以作为适度热激活的有毒气体传感器有效地工作。总的来说,掺杂Zr是增强SiC单层膜捕获和气敏性能的有效方法,同时也为未来在催化应用方面的探索开辟了道路。
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引用次数: 0
Effect of buffer layers on GaN growth on porous substrates 缓冲层对GaN在多孔基质上生长的影响
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-24 DOI: 10.1016/j.mssp.2026.110454
Zhanguo Qi , Guodong Wang , Songyang Lv , Shouzhi Wang , Zhongxin Wang , Qiubo Li , Defu Sun , Huidong Yu , Zhengtang Yang , Qingbin Liu , Huihui Shao , Xiufang Chen , Yufeng Li , Xiangang Xu , Lei Zhang
This study investigates the synergistic effect of a porous GaN/sapphire substrates with a strategically grown three-dimensional (3D) buffer layer on the crystal quality and residual stress in GaN crystals grown by Hydride Vapor Phase Epitaxy (HVPE). Comparative growth runs using a one-step process versus a three-step process (which includes a high V/III ratio buffer layer) were performed on porous substrates. Characterization by High-Resolution X-Ray Diffraction (HR-XRD), Cathodoluminescence (CL), Photoluminescence (PL) and Raman spectroscopy reveals that the buffer layer significantly reduces threading dislocation density and effectively mitigates biaxial stress in both undoped and Si-doped GaN. A notable finding is the contrasting behavior of the yellow luminescence (YL) to near-band-edge emission (NBE) ratio (IYL/INBE). While the buffer layer reduces IYL/INBE in undoped GaN, it increases this ratio in Si-doped GaN. We attribute this to enhanced Si incorporation efficiency and a consequent Fermi level shift that reduces the formation energy of Ga vacancies (VGa), overwhelming the defect-reduction benefit of improved crystallinity. This approach demonstrates a viable pathway for producing high-quality, low-stress, freestanding GaN substrates.
本研究研究了多孔GaN/蓝宝石衬底与战略性生长的三维(3D)缓冲层对氢化物气相外延(HVPE)生长GaN晶体的晶体质量和残余应力的协同效应。在多孔基板上使用一步工艺与三步工艺(包括高V/III比率缓冲层)进行了比较生长运行。通过高分辨率x射线衍射(HR-XRD)、阴极发光(CL)、光致发光(PL)和拉曼光谱的表征表明,缓冲层显著降低了未掺杂和掺硅GaN中的螺纹位错密度,并有效减轻了双轴应力。一个值得注意的发现是黄色发光(YL)与近带边发射(NBE)比(IYL/INBE)的对比行为。在未掺杂的GaN中,缓冲层降低了IYL/INBE,而在si掺杂的GaN中,缓冲层增加了IYL/INBE。我们将其归因于Si掺入效率的提高和随之而来的费米能级位移,降低了Ga空位(VGa)的形成能,压倒了改善结晶度的缺陷减少效益。这种方法为生产高质量、低应力、独立的氮化镓衬底提供了可行的途径。
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引用次数: 0
Growth and characterization of Cd0.90Mn0.10Te1-ySey single crystals: Compositional influence on physical properties Cd0.90Mn0.10Te1-ySey单晶的生长与表征:组分对物理性质的影响
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-23 DOI: 10.1016/j.mssp.2026.110457
Staines Obed James Johnson , Rajesh Paulraj , Rachna Selvamani , Rekha Rao
Compositional tuning of CdTe-based II-VI semiconductors plays an important role in optimizing physical properties required for detector grade, magneto-optical and optoelectronic materials. In this work, undoped Cd0.90Mn0.10Te1-ySey (y = 0, 0.02, 0.04, 0.06) single crystals were grown by the vertical Bridgman technique to explore the influence of selenium incorporation on their structural, optical, electrical, and magnetic behavior. All compositions confirmed a cubic zinc blende structure (F-43m), and a systematic lattice contraction, confirming Se substitution at Te sites. Optical studies revealed a linear bandgap reduction from 1.585 eV to 1.563 eV (∼3.7 meV per % Se), consistent with the redshift in photoluminescence emission attributed to intrinsic excitonic recombination. Infrared transmittance remained nearly constant at about 60 %, suggesting good optical uniformity. I-V measurements using Au-Pd ohmic contacts showed a composition dependent increase in resistance, reaching ∼2 × 108 Ω at 4 % Se without intentional donor doping. Magnetic measurements confirmed paramagnetism across all compositions with marginal increase in saturation magnetization and internal coercivity arising from Mn-anion exchange interactions. The results demonstrate that Se alloying enhances electrical resistance while preserving stable paramagnetic behavior, making CdMnTeSe a promising material for room temperature radiation detectors and magneto-optical applications.
基于cdte的II-VI半导体的成分调谐在优化探测器级、磁光和光电子材料所需的物理性质方面起着重要作用。本文采用垂直Bridgman技术生长未掺杂Cd0.90Mn0.10Te1-ySey (y = 0,0.02, 0.04, 0.06)单晶,探讨硒掺入对其结构、光学、电学和磁性的影响。所有成分都证实了立方锌闪锌矿结构(F-43m)和系统的晶格收缩,证实了Te位点的Se取代。光学研究表明,从1.585 eV到1.563 eV (~ 3.7 meV / % Se)的线性带隙减小,与本征激子重组引起的光致发光红移一致。红外透过率基本稳定在60%左右,表明光学均匀性良好。使用Au-Pd欧姆接触的I-V测量显示,电阻的增加与成分有关,在没有故意掺杂供体的情况下,在4% Se下达到~ 2 × 108 Ω。磁测量证实了顺磁性在所有的成分与边际增加饱和磁化和内部矫顽力引起的mn -阴离子交换相互作用。结果表明,硒合金在保持稳定的顺磁行为的同时提高了电阻,使CdMnTeSe成为室温辐射探测器和磁光应用的有前途的材料。
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引用次数: 0
Study on luminescence properties and anti-counterfeiting applications of CaGa2O4 doped Lu3+ long afterglow materials CaGa2O4掺杂Lu3+长余辉材料的发光性能及防伪应用研究
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-23 DOI: 10.1016/j.mssp.2026.110440
Na Li, Siyi Yu, Kuo Gao, Yiman Bei, Siyu Yan, Haitong Nan, Fengfeng Li, Guiqin Hou
Long-persistence luminescent (LPL) materials, distinguished by their unique optical properties, demonstrate significant potential in anti-counterfeiting and biological imaging applications. This study achieved comprehensive performance optimization of CaGa2O4 materials through systematic modulation of Lu3+ doping concentration (0.5–2.5 mol%). Experimental results reveal that doping Lu3+ to 2.0 mol% yields the highest residual intensity with the longest duration (60s,35 % intensity retention), supported by systematic characterization via X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and fluorescence analysis. These findings confirm Lu3+ preferential occupation of Ca2+ lattice sites and demonstrate that oxygen vacancy traps are optimized through doping control, elucidating the intrinsic luminescence mechanism. Leveraging the material's dynamic decay characteristics, we developed a screen-printed anti-counterfeiting pattern enabling multi-period temporal information variations. This innovation provides crucial theoretical support for optimizing long-persistence materials and pioneering their application in anti-counterfeiting technologies.
长持久发光材料以其独特的光学特性,在防伪和生物成像应用中显示出巨大的潜力。本研究通过系统调节Lu3+掺杂浓度(0.5 ~ 2.5 mol%),实现了CaGa2O4材料的综合性能优化。实验结果表明,Lu3+掺杂量为2.0 mol%时,残留强度最高,持续时间最长(60s,强度保留35%),通过x射线衍射(XRD)、x射线光电子能谱(XPS)和荧光分析进行了系统表征。这些发现证实了Lu3+优先占据Ca2+晶格位点,并表明通过掺杂控制优化了氧空位陷阱,阐明了内在的发光机制。利用材料的动态衰减特性,我们开发了一种丝网印刷防伪图案,使多周期的时间信息变化。这一创新为优化长持久性材料和开拓其在防伪技术中的应用提供了重要的理论支持。
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引用次数: 0
Pre-sensitization P-type PbSe films without high-temperature thermal process for flexible infrared photodetection 无高温热处理预敏p型PbSe薄膜柔性红外光探测
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-23 DOI: 10.1016/j.mssp.2026.110456
Hui Sun , Zheng Tang , Yizhen Liu , You Yu , Tixian Zeng , Dingyu Yang , Xiuying Gao , Qiya Liu , Liqin Liu , Chao Zhang
Lead selenide (PbSe) film is widely studied in room-temperature infrared detection due to its excellent optoelectronic properties. However, the as-grown PbSe film requires high-temperature thermal sensitization process in an atmosphere rich in oxygen to obtain infrared sensibility. Here, a pre-sensitization p-type PbSe films deposition process, that is, lead oxide (PbO) powder proportionally added to PbSe powder and then mixed evenly to form the pre-sensitized PbSe powder, was developed to eliminate the thermal annealing process after film deposition, which enabled sensitization entirely at room temperature. Benefiting from the low defect density and high carrier mobility up to 841 cm2V−1s−1, the pre-sensitized film exhibited a better infrared response than the conventional thermally treat method. The responsivity and detectivity of the device based on pre-sensitized PbSe film was 2.96 A W−1 and 7.42 × 1010 Jones, respectively, surmounting that of the 350 °C high-temperature sensitized film. Besides, a flexible infrared detector was prepared by depositing the pre-sensitized PbSe film on a polyimide substrate, which depicted the responsivity of 3.72 A W−1 and the detectivity of 9.44 × 1010 Jones. The photocurrent of the flexible detectors maintained at 84.14 % of the initial value after 1000 cycles bending.
硒化铅(PbSe)薄膜由于其优异的光电性能在室温红外探测中得到了广泛的研究。然而,生长的PbSe薄膜需要在富氧气氛中进行高温热敏化处理才能获得红外敏感性。本文提出了一种预敏化p型PbSe薄膜沉积工艺,即将氧化铅(PbO)粉末按比例加入到PbSe粉末中,然后均匀混合形成预敏化PbSe粉末,从而消除了薄膜沉积后的热退火过程,在室温下完全敏化。得益于低缺陷密度和高达841 cm2V−1s−1的载流子迁移率,预敏膜表现出比传统热处理方法更好的红外响应。基于预敏化PbSe薄膜的器件的响应度和探测率分别为2.96 A W−1和7.42 × 1010 Jones,超过了350℃高温敏化薄膜。此外,在聚酰亚胺衬底上沉积了预敏化的PbSe薄膜,制备了柔性红外探测器,其响应率为3.72 a W−1,探测率为9.44 × 1010 Jones。弯曲1000次后,柔性探测器的光电流保持在初始值的84.14%。
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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 : 2026-01-23 DOI: 10.1016/j.mssp.2026.110458
Renwei Guo , Xianbin Zhang , Yang Liu
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引用次数: 0
Surface quantum Hall effect of InAsSb thin films 铟砷化硼薄膜的表面量子霍尔效应
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-23 DOI: 10.1016/j.mssp.2026.110444
Ziteng Zhang , Can Zhou , Zaihong Yang , Liuyan Fan , Qingqing Cao , Chao Chang , Hanxiang Yin , Yan Wu , Yanhui Zhang , Xiaohao Zhou , Jian Zhang , Pingping Chen
InAsSb has emerged as a promising material for applications in infrared detection and advancing fundamental studies in condensed matter physics. However, the surface electronic properties of InAsSb remain insufficiently explored. In this work, high-quality InAsSb epilayers were grown using molecular beam epitaxy (MBE). Shubnikov–de Haas (SdH) oscillations and quantum Hall–like features were observed under low temperatures and high magnetic fields. Notably, linear magnetoresistance(LMR) was detected in the extreme quantum limit (EQL) even at elevated temperatures up to 250 K. The experimentally determined effective mass of the surface state electrons is 0.028 m0, which is 26 % smaller than that of the InAs surface state (0.038 m0). A Dingle ratio of 98 suggests that scattering is predominantly governed by long-range potentials and forward scattering, contributing to the observed high carrier mobility and pronounced quantum phenomena.
InAsSb已成为红外探测和推进凝聚态物理基础研究的一种有前途的材料。然而,InAsSb的表面电子性质仍然没有得到充分的探索。本研究利用分子束外延技术(MBE)培养了高质量的InAsSb脱膜。在低温和强磁场下观察到舒布尼科夫-德哈斯(SdH)振荡和量子霍尔特征。值得注意的是,即使在高达250 K的高温下,也可以在极端量子极限(EQL)下检测到线性磁电阻(LMR)。实验测定表面态电子的有效质量为0.028 m0,比表面态电子的有效质量(0.038 m0)小26%。丁格尔比为98表明,散射主要受远程势和前向散射控制,这有助于观察到高载流子迁移率和明显的量子现象。
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引用次数: 0
Dominant <220>-oriented wide band gap B-doped nc-Si thin films for stacked-layer devices 用于叠层器件的显性取向宽带隙掺b纳米硅薄膜
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-22 DOI: 10.1016/j.mssp.2026.110434
Chandralina Patra, Debajyoti Das
Developing highly conductive p-type nanocrystalline silicon (p-nc-Si) at low substrate temperatures remains a significant challenge due to insufficient crystallinity and high defect densities. In this work, B-doped nc-Si thin films were prepared in low-pressure inductively-coupled SiH4 plasma, without additional H2-dilution, where efficient in-situ generation of high-density atomic-H enables the desired film growth at a substrate temperature (TS) as low as ∼30 °C. At this temperature, the film maintains substantial crystallinity (∼80%), moderate conductivity (∼1 S cm−1), and a wide optical band gap (∼1.82 eV). At higher TS, increased thermal energy enhances crystallinity and promotes a faster growth rate through thermodynamically favored <220> orientation, resulting in a significant I<220>/I<111> ratio (∼9.05) and conductivity of ∼10 S cm−1. A more crystalline network with low H-content causes a notable shift of the Fermi level within the band-tail states, leading to two separate Meyer-Neldel characteristic energies. The novelty of the work lies in demonstrating a low-temperature route to obtaining the preferred <220>-oriented, highly conductive p-nc-Si thin film without any additional H2-dilution or post-annealing. The combination of excellent crystallinity, preferred orientation, wide optical band gap, and strong optoelectronic performance makes these films promising as a doped contact layer in silicon solar cells.
由于结晶度不足和缺陷密度高,在低衬底温度下开发高导电性p型纳米晶硅(p-nc-Si)仍然是一个重大挑战。在这项工作中,在低压电感耦合SiH4等离子体中制备了b掺杂的纳米硅薄膜,没有额外的h2稀释,其中高密度原子h的高效原位生成能够在低至~ 30°C的衬底温度(TS)下实现所需的薄膜生长。在此温度下,薄膜保持了较高的结晶度(~ 80%)、中等导电性(~ 1 S cm−1)和较宽的光学带隙(~ 1.82 eV)。在较高的TS下,增加的热能增强了结晶度,并通过热力学有利的<;220>;取向促进了更快的生长速度,导致显著的I<;220>/I<111>;比(~ 9.05)和电导率(~ 10 S cm−1)。低h含量的更结晶的网络导致带尾态内费米能级的显著变化,导致两个独立的Meyer-Neldel特征能量。这项工作的新颖之处在于展示了一种低温途径来获得优选的<;220>;取向,高导电性的p-nc-Si薄膜,而无需任何额外的h2稀释或后退火。优异的结晶度、优越的取向、宽的光学带隙和强的光电性能使这些薄膜有望作为硅太阳能电池的掺杂接触层。
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引用次数: 0
Towards intermediate band solar cells based on (Cr + N) co-doped TiO2 – PART 2: Optical Properties and Microstructure 基于(Cr + N)共掺杂TiO2的中间带太阳能电池-第二部分:光学性质和微观结构
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-22 DOI: 10.1016/j.mssp.2026.110449
H. Lysne, T. Brakstad, A. Rosnes, M.G. Michaelsen, M. Kildemo, R. Holmestad, T. Reenaas
(Cr + N) co-doped TiO2 films with a continuous compositional spread (CCS) were deposited on 50.8 mm Si(001) wafers using natural-spread combinatorial pulsed laser deposition (nc-PLD), with doping concentrations ranging from 2 to 10 at-% along the substrate center line. The CCS films were constructed by sequential deposition of sub-nm thick layers. A novel “capping” and gas cycling routine enabled incorporation of comparable amounts of Cr and N. The nominal and measured Cr concentrations showed good agreement, while the incorporated N content was higher than intended, likely due to additional nitrogen in the capping layers. The crystalline properties varied both laterally and vertically across the film, from amorphous to polycrystalline, with improved crystallinity observed in regions where incoming atoms had higher kinetic energy. This variation allowed investigation of how crystallinity affects optical properties. In a region with nominal doping of ∼8.5 at-%, crystalline grains were observed to grow laterally with increasing film thickness from an initial amorphous layer. Here, a sub-bandgap absorption peak appeared in the optical spectrum. The peak strength increased with the volume fraction of crystalline grains. Its position, around 1.3 eV, is consistent with DFT predictions for (Cr + N) co-doped TiO2 and is close to the ideal energy required for intermediate band solar cell applications based on doped TiO2.
采用自然扩散组合脉冲激光沉积(nc-PLD)技术,在50.8 mm Si(001)晶圆上沉积了具有连续组分扩散(CCS)的(Cr + N)共掺杂TiO2薄膜,沿衬底中心线的掺杂浓度为2 ~ 10 at-%。CCS薄膜是通过亚纳米厚层的顺序沉积而成的。一种新颖的“封盖”和气体循环程序使Cr和N的掺入量相当。标称和测量的Cr浓度显示出良好的一致性,而掺入的N含量高于预期,可能是由于封盖层中额外的氮。晶体性质在薄膜的横向和纵向上都有变化,从无定形到多晶,在进入的原子具有更高动能的区域观察到结晶度的改善。这种变化使得研究结晶度如何影响光学性质成为可能。在标称掺杂率为~ 8.5 at-%的区域,观察到晶体颗粒从初始的非晶层开始随着膜厚度的增加而横向生长。在这里,光谱中出现了一个亚带隙吸收峰。峰值强度随晶粒体积分数的增加而增加。它的位置约为1.3 eV,与(Cr + N)共掺杂TiO2的DFT预测一致,并且接近基于掺杂TiO2的中间带太阳能电池应用所需的理想能量。
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引用次数: 0
Gate-tunable synaptic weight modulation in AlGaN/GaN HEMT optoelectronic synapses for neuromorphic computing 用于神经形态计算的AlGaN/GaN HEMT光电突触的门可调谐突触权调制
IF 4.6 3区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2026-01-21 DOI: 10.1016/j.mssp.2026.110446
Leyang Qian , Xuekun Hong , Weiying Qian , Xiangyang Zhang , Guofeng Yang , Jun-Ge Liang , Jian Guo , Xinyi Shan
In the post-Moore era, in-memory computing has emerged as a promising approach to overcoming the bottlenecks of the von Neumann architecture. Optoelectronic synaptic devices hold great potential in this field. In this work, we report a gate-tunable three-terminal optoelectronic synaptic device based on an AlGaN/GaN heterostructure, enabling low-power and high-fidelity neuromorphic computing. By exploiting a polarization-engineered two-dimensional electron gas (2DEG) channel and gate-controlled band modulation, the device exhibits essential synaptic functions such as excitatory postsynaptic current (EPSC), paired-pulse facilitation (PPF), and the transition from short-term to long-term memory. Systematic investigations reveal that both optical stimulation and gate bias collaboratively regulate synaptic plasticity. Importantly, the device achieves a potential for low energy consumption per synaptic event and demonstrates robust neuromorphic performance under synaptic weights controlled by different gate bias voltages, reaching an accuracy of 93.4 %. These results highlight the potential of gate-voltage engineering in AlGaN/GaN optoelectronic synapses for next-generation brain-inspired computing systems.
在后摩尔时代,内存计算已经成为克服冯·诺伊曼架构瓶颈的一种有前途的方法。光电突触器件在这一领域具有很大的发展潜力。在这项工作中,我们报告了一种基于AlGaN/GaN异质结构的门可调谐三端光电突触器件,实现了低功耗和高保真的神经形态计算。通过利用极化工程的二维电子气体(2DEG)通道和门控带调制,该装置显示了基本的突触功能,如兴奋性突触后电流(EPSC)、成对脉冲促进(PPF)和从短期到长期记忆的过渡。系统研究表明,光刺激和门偏共同调节突触可塑性。重要的是,该装置实现了每个突触事件低能量消耗的潜力,并在不同门偏置电压控制的突触权重下表现出稳健的神经形态性能,达到93.4%的准确率。这些结果突出了AlGaN/GaN光电突触门电压工程在下一代脑启发计算系统中的潜力。
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引用次数: 0
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Materials Science in Semiconductor Processing
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