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Multifunctional Dipoles Enabling Enhanced Ionic and Electronic Transport for High‑Energy Batteries
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作者 Shihai Cao Yuntong Sun +4 位作者 Yinghao Li Ao Wang Wenyao Zhang Zhendong Hao Jong‑Min Lee 《Nano-Micro Letters》 2026年第3期685-724,共40页
Achieving high-energy density remains a key objective for advanced energy storage systems.However,challenges,such as poor cathode conductivity,anode dendrite formation,polysulfide shuttling,and electrolyte degradation... Achieving high-energy density remains a key objective for advanced energy storage systems.However,challenges,such as poor cathode conductivity,anode dendrite formation,polysulfide shuttling,and electrolyte degradation,continue to limit performance and stability.Molecular and ionic dipole interactions have emerged as an effective strategy to address these issues by regulating ionic transport,modulating solvation structures,optimizing interfacial chemistry,and enhancing charge transfer kinetics.These interactions also stabilize electrode interfaces,suppress side reactions,and mitigate anode corrosion,collectively improving the durability of high-energy batteries.A deeper understanding of these mechanisms is essential to guide the design of next-generation battery materials.Herein,this review summarizes the development,classification,and advantages of dipole interactions in high-energy batteries.The roles of dipoles,including facilitating ion transport,controlling solvation dynamics,stabilizing the electric double layer,optimizing solid electrolyte interphase and cathode–electrolyte interface layers,and inhibiting parasitic reactions—are comprehensively discussed.Finally,perspectives on future research directions are proposed to advance dipole-enabled strategies for high-performance energy storage.This review aims to provide insights into the rational design of dipole-interactive systems and promote the progress of electrochemical energy storage technologies. 展开更多
关键词 High-energy batteries Electrochemical processes Ionic transport electronic migration DIPOLES
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Coupled Effects of Single-Vacancy Defect Positions on the Mechanical Properties and Electronic Structure of Aluminum Crystals
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作者 Binchang Ma Xinhai Yu Gang Huang 《Computers, Materials & Continua》 2026年第1期332-352,共21页
Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled t... Vacancy defects,as fundamental disruptions in metallic lattices,play an important role in shaping the mechanical and electronic properties of aluminum crystals.However,the influence of vacancy position under coupled thermomechanical fields remains insufficiently understood.In this study,transmission and scanning electron microscopy were employed to observe dislocation structures and grain boundary heterogeneities in processed aluminum alloys,suggesting stress concentrations and microstructural inhomogeneities associated with vacancy accumulation.To complement these observations,first-principles calculations and molecular dynamics simulations were conducted for seven single-vacancy configurations in face-centered cubic aluminum.The stress response,total energy,density of states(DOS),and differential charge density were examined under varying compressive strain(ε=0–0.1)and temperature(0–600 K).The results indicate that face-centered vacancies tend to reduce mechanical strength and perturb electronic states near the Fermi level,whereas corner and edge vacancies appear to have weaker effects.Elevated temperatures may partially restore electronic uniformity through thermal excitation.Overall,these findings suggest that vacancy position exerts a critical but position-dependent influence on coupled structure-property relationships,offering theoretical insights and preliminary experimental support for defect-engineered aluminum alloy design. 展开更多
关键词 Aluminum crystal vacancy defect microstructural characterization stress response electronic structure thermomechanical coupling
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Protocol for a global electronic Delphi on integrating artificial intelligence into solid organ transplantation
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作者 Rowan Abuyadek Sara A Ghitani +6 位作者 Ramy Shaaban Muhammad AbdelAziz Quoritem Mohammed S Foula Rodaina Osama Abdel Majid Manar Mokhtar Yasir Ahmed Mohammed Elhadi Amr Alnagar 《World Journal of Transplantation》 2026年第1期9-16,共8页
Artificial intelligence(AI)is increasingly recognized as a transformative force in the field of solid organ transplantation.From enhancing donor-recipient matching to predicting clinical risks and tailoring immunosupp... Artificial intelligence(AI)is increasingly recognized as a transformative force in the field of solid organ transplantation.From enhancing donor-recipient matching to predicting clinical risks and tailoring immunosuppressive therapy,AI has the potential to improve both operational efficiency and patient outcomes.Despite these advancements,the perspectives of transplant professionals-those at the forefront of critical decision-making-remain insufficiently explored.To address this gap,this study utilizes a multi-round electronic Delphi approach to gather and analyses insights from global experts involved in organ transplantation.Participants are invited to complete structured surveys capturing demographic data,professional roles,institutional practices,and prior exposure to AI technologies.The survey also explores perceptions of AI’s potential benefits.Quantitative responses are analyzed using descriptive statistics,while open-ended qualitative responses undergo thematic analysis.Preliminary findings indicate a generally positive outlook on AI’s role in enhancing transplantation processes,particularly in areas such as donor matching and post-operative care.These mixed views reflect both optimism and caution among professionals tasked with integrating new technologies into high-stakes clinical workflows.By capturing a wide range of expert opinions,the findings will inform future policy development,regulatory considerations,and institutional readiness frameworks for the integration of AI into organ transplantation. 展开更多
关键词 Artificial intelligence Solid organ transplantation electronic Delphi Expert consensus Donor matching Digital health
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Random State Approach to Quantum Computation of Electronic-Structure Properties
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作者 Yiran Bai Feng Xiong Xueheng Kuang 《Chinese Physics Letters》 2026年第1期89-104,共16页
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v... Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials. 展开更多
关键词 periodic materials random state circuit random state quantum algorithms electronic structure properties density states aperiodic materials quantum algorithms quantum computation
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Robust and Biodegradable Heterogeneous Electronics with Customizable Cylindrical Architecture for Interference-Free Respiratory Rate Monitoring
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作者 Jing Zhang Wenqi Wang +9 位作者 Sanwei Hao Hongnan Zhu Chao Wang Zhouyang Hu Yaru Yu Fangqing Wang Peng Fu Changyou Shao Jun Yang Hailin Cong 《Nano-Micro Letters》 2026年第1期914-934,共21页
A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without in... A rapidly growing field is piezoresistive sensor for accurate respiration rate monitoring to suppress the worldwide respiratory illness.However,a large neglected issue is the sensing durability and accuracy without interference since the expiratory pressure always coupled with external humidity and temperature variations,as well as mechanical motion artifacts.Herein,a robust and biodegradable piezoresistive sensor is reported that consists of heterogeneous MXene/cellulose-gelation sensing layer and Ag-based interdigital electrode,featuring customizable cylindrical interface arrangement and compact hierarchical laminated architecture for collectively regulating the piezoresistive response and mechanical robustness,thereby realizing the long-term breath-induced pressure detection.Notably,molecular dynamics simulations reveal the frequent angle inversion and reorientation of MXene/cellulose in vacuum filtration,driven by shear forces and interfacial interactions,which facilitate the establishment of hydrogen bonds and optimize the architecture design in sensing layer.The resultant sensor delivers unprecedented collection features of superior stability for off-axis deformation(0-120°,~2.8×10^(-3) A)and sensing accuracy without crosstalk(humidity 50%-100%and temperature 30-80).Besides,the sensor-embedded mask together with machine learning models is achieved to train and classify the respiration status for volunteers with different ages(average prediction accuracy~90%).It is envisioned that the customizable architecture design and sensor paradigm will shed light on the advanced stability of sustainable electronics and pave the way for the commercial application in respiratory monitory. 展开更多
关键词 Wearable electronics Piezoresistive sensor HETEROGENEOUS CELLULOSE Respiratory monitoring
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On-Skin Epidermal Electronics for Next-Generation Health Management
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作者 Jinbin Xu Xiaoliang Chen +7 位作者 Sheng Li Yizhuo Luo Shizheng Deng Bo Yang Jian Lv Hongmiao Tian Xiangming Li Jinyou Shao 《Nano-Micro Letters》 2026年第1期609-646,共38页
Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have g... Continuous monitoring of biosignals is essential for advancing early disease detection,personalized treatment,and health management.Flexible electronics,capable of accurately monitoring biosignals in daily life,have garnered considerable attention due to their softness,conformability,and biocompatibility.However,several challenges remain,including imperfect skin-device interfaces,limited breathability,and insufficient mechanoelectrical stability.On-skin epidermal electronics,distinguished by their excellent conformability,breathability,and mechanoelectrical robustness,offer a promising solution for high-fidelity,long-term health monitoring.These devices can seamlessly integrate with the human body,leading to transformative advancements in future personalized healthcare.This review provides a systematic examination of recent advancements in on-skin epidermal electronics,with particular emphasis on critical aspects including material science,structural design,desired properties,and practical applications.We explore various materials,considering their properties and the corresponding structural designs developed to construct high-performance epidermal electronics.We then discuss different approaches for achieving the desired device properties necessary for long-term health monitoring,including adhesiveness,breathability,and mechanoelectrical stability.Additionally,we summarize the diverse applications of these devices in monitoring biophysical and physiological signals.Finally,we address the challenges facing these devices and outline future prospects,offering insights into the ongoing development of on-skin epidermal electronics for long-term health monitoring. 展开更多
关键词 On-skin epidermal electronics ADHESIVENESS Breathability Mechanoelectrical stability Long-term biosignal monitoring
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Dynamic Network‑and Microcellular Architecture‑Driven Biomass Elastomer toward Sustainable and Versatile Soft Electronics
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作者 Shanqiu Liu Yi Shen +5 位作者 Yizhen Li Yunjie Mo Enze Yu Taotao Ge Ping Li Jingguo Li 《Nano-Micro Letters》 2026年第3期368-387,共20页
Conductive elastomers combining micromechanical sensitivity,lightweight adaptability,and environmental sustainability are critically needed for advanced flexible electronics requiring precise responsiveness and long-t... Conductive elastomers combining micromechanical sensitivity,lightweight adaptability,and environmental sustainability are critically needed for advanced flexible electronics requiring precise responsiveness and long-term wearability;however,the integration of these properties remains a significant challenge.Here,we present a biomass-derived conductive elastomer featuring a rationally engineered dynamic crosslinked network integrated with a tunable microporous architecture.This structural design imparts pronounced micromechanical sensitivity,an ultralow density(~0.25 g cm^(−3)),and superior mechanical compliance for adaptive deformation.Moreover,the unique micro-spring effect derived from the porous architecture ensures exceptional stretchability(>500%elongation at break)and superior resilience,delivering immediate and stable electrical response under both subtle(<1%)and large(>200%)mechanical stimuli.Intrinsic dynamic interactions endow the elastomer with efficient room temperature self-healing and complete recyclability without compromising performance.First-principles simulations clarify the mechanisms behind micropore formation and the resulting functionality.Beyond its facile and mild fabrication process,this work establishes a scalable route toward high-performance,sustainable conductive elastomers tailored for next-generation soft electronics. 展开更多
关键词 Bio-based conductive elastomers Dynamic covalent chemistry Micromechanical sensitivity Soft electronics
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Electronically Conductive Metal−Organic Framework With Photoelectric and Photothermal Effect as a Stable Cathode for High-Temperature Photo-Assisted Zn/Sn-Air Battery
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作者 Jiangchang Chen Chuntao Yang +2 位作者 Yao Dong Ya Han Yingjian 《Carbon Energy》 2026年第1期105-114,共10页
Rechargeable Zn/Sn-air batteries have received considerable attention as promising energy storage devices.However,the electrochemical performance of these batteries is significantly constrained by the sluggish electro... Rechargeable Zn/Sn-air batteries have received considerable attention as promising energy storage devices.However,the electrochemical performance of these batteries is significantly constrained by the sluggish electrocatalytic reaction kinetics at the cathode.The integration of light energy into Zn/Sn-air batteries is a promising strategy for enhancing their performance.However,the photothermal and photoelectric effects generate heat in the battery under prolonged solar irradiation,leading to air cathode instability.This paper presents the first design and synthesis of Ni_(2)-1,5-diamino-4,8-dihydroxyanthraquinone(Ni_(2)DDA),an electronically conductiveπ-d conjugated metal-organic framework(MOF).Ni_(2)DDA exhibits both photoelectric and photothermal effects,with an optical band gap of~1.14 eV.Under illumination,Ni_(2)DDA achieves excellent oxygen evolution reaction performance(with an overpotential of 245 mV vs.reversible hydrogen electrode at 10 mA cm^(−2))and photothermal stability.These properties result from the synergy between the photoelectric and photothermal effects of Ni_(2)DDA.Upon integration into Zn/Sn-air batteries,Ni_(2)DDA ensures excellent cycling stability under light and exhibits remarkable performance in high-temperature environments up to 80℃.This study experimentally confirms the stable operation of photo-assisted Zn/Sn-air batteries under high-temperature conditions for the first time and provides novel insights into the application of electronically conductive MOFs in photoelectrocatalysis and photothermal catalysis. 展开更多
关键词 electronically conductive MOFs high temperatures photo-assisted Zn/Sn-air batteries photoelectric effects photothermal effects
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Next Generation Electronics & Photonics
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《Nanotechnology and Precision Engineering》 2025年第1期I0001-I0001,共1页
This special issue will include reviews,regular papers,and short communications,and reports in the fields for next generation electronics and photonics.The topics include but not restricted in advanced microelectronic... This special issue will include reviews,regular papers,and short communications,and reports in the fields for next generation electronics and photonics.The topics include but not restricted in advanced microelectronic devices and materials,low-dimensional materials and novel nanodevice applications,flexible/wearable/implantable electronics,wide bandgap semiconductor materials and devices,photoelectronics,photonics,advanced display technologies,nanophotonics,integrated quantum photonics,photovoltaics,energy harvesting and self-powered wireless sensing,sensors,micro-actuators,MEMS,microfluidics,and bioMEMS,etc. 展开更多
关键词 PHOTONICS advanced microelectronic devices advanced microelectronic devices materialslow dimensional next generation electronics low dimensional materials novel nanodevice applications flexible electronics
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Tunable Electronic and Thermoelectric Performance in Twisted Bilayer Blue-Phosphorene Nanoribbon-Based Heterojunctions
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作者 Liang Zhang Shihua Tan +1 位作者 Xiaofang Peng Mengqiu Long 《Chinese Physics Letters》 2025年第6期155-162,共8页
In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional... In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional theory and nonequilibrium Green’s function method,we explore the electronic and thermoelectric properties in blue-phosphorene nanoribbon-based heterojunction(BPNRHJ)with and without blue-phosphorene nanoribbon(BPNR)stack.Our calculations find that the electronic conductance and power factor can be strongly enhanced by the BPNR stack,and their enhancements can be further observed with the twist between the layers.The main reason for this is the electronic hybridization between the layers can provide new transport channels,and the twist can modulate the strength of interlayer electronic hybridization,resulting in extremely violent fluctuations in electron transmission and hence an enhanced power factor.While the phonon thermal conductance exhibits very low dependence on the layer stack and twist.Combining these factors,our results reveal that the thermoelectric performance can be greatly modulated and enhanced in twist bilayer BPNRHJ:the figure of merit will be over 2.5 in 4-4-ZBPNR@ZGNR-AA-8.8∘at 500 K. 展开更多
关键词 tunable electronic properties thermoelectric performance twisted bilayer density functional theory electronic thermoelectric properties blue phosphorene nanoribbon heterojunction electronic conductance
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Hand-printed paper-based devices:Toward green flexible electronics and sensing applications
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作者 Parth Shah Sanjay A.Bhakhar +1 位作者 Pratik M.Pataniya C.K.Sumesh 《International Journal of Minerals,Metallurgy and Materials》 2025年第10期2341-2365,共25页
The rapid advancement of modern electronics has led to a surge in solid electronic waste,which poses significant environmental and health challenges.This review focuses on recent developments in paper-based electronic... The rapid advancement of modern electronics has led to a surge in solid electronic waste,which poses significant environmental and health challenges.This review focuses on recent developments in paper-based electronic devices fabricated through low-cost,hand-printing techniques,with particular emphasis on their applications in energy harvesting,storage,and sensing.Unlike conventional plastic-based substrates,cellulose paper offers several advantages,including biodegradability,recyclability,and low fabrication cost.By integrating functional nanomaterials such as two-dimensional chalcogenides,metal oxides,conductive polymers,and carbon-based structures onto paper,researchers have achieved high-performance devices such as broadband photodetectors(responsivity up to 52 mA/W),supercapacitors(energy density~15.1 mWh/cm^(2)),and pressure sensors(sensitivity~18.42 kPa^(-1)).The hand-printing approach,which eliminates the need for sophisticated equipment and toxic solvents,offers a promising route for scalable,sustainable,and disposable electronics.This review outlines fabrication methods and key performance metrics,and discusses the current challenges and future directions for realizing robust,flexible devices aligned with green technology and the United Nation’s Sustainable Development Goals. 展开更多
关键词 flexible electronics hand-print method opto-electronics electronic devices
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Quantum-Size FeS_(2) with Delocalized Electronic Regions Enable High-Performance Sodium-Ion Batteries Across Wide Temperatures
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作者 Tianlin Li Danyang Zhao +8 位作者 Meiyu Shi Chao Tian Jie Yi Qing Yin Yongzhi Li Bin Xiao Jiqiu Qi Peng Cao Yanwei Sui 《Nano-Micro Letters》 2026年第1期355-374,共20页
Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique ... Wide-temperature applications of sodium-ion batteries(SIBs)are severely limited by the sluggish ion insertion/diffusion kinetics of conversion-type anodes.Quantum-sized transition metal dichalcogenides possess unique advantages of charge delocalization and enrich uncoordinated electrons and short-range transfer kinetics,which are crucial to achieve rapid low-temperature charge transfer and high-temperature interface stability.Herein,a quantum-scale FeS_(2) loaded on three-dimensional Ti_(3)C_(2) MXene skeletons(FeS_(2) QD/MXene)fabricated as SIBs anode,demonstrating impressive performance under wide-temperature conditions(−35 to 65).The theoretical calculations combined with experimental characterization interprets that the unsaturated coordination edges of FeS_(2) QD can induce delocalized electronic regions,which reduces electrostatic potential and significantly facilitates efficient Na+diffusion across a broad temperature range.Moreover,the Ti_(3)C_(2) skeleton reinforces structural integrity via Fe-O-Ti bonding,while enabling excellent dispersion of FeS_(2) QD.As expected,FeS_(2) QD/MXene anode harvests capacities of 255.2 and 424.9 mAh g^(−1) at 0.1 A g^(−1) under−35 and 65,and the energy density of FeS_(2) QD/MXene//NVP full cell can reach to 162.4 Wh kg^(−1) at−35,highlighting its practical potential for wide-temperatures conditions.This work extends the uncoordinated regions induced by quantum-size effects for exceptional Na^(+)ion storage and diffusion performance at wide-temperatures environment. 展开更多
关键词 Quantum-size effect Electron delocalization Efficient short-range transfer kinetics Wide-temperature Sodium-ion batteries
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The Effect of Carrier Doping and Thickness on the Electronic Structures of La_(3)Ni_(2)O_(7)Thin Films
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作者 Haoliang Shi Zihao Huo +4 位作者 Guanlin Li Hao Ma Tian Cui Daoxin Yao Defang Duan 《Chinese Physics Letters》 2025年第8期201-229,共29页
The discovery of high-temperature superconductivity in bilayer nickelate La_(3)Ni_(2)O_(7)under high-pressure conditions has spurred extensive efforts to stabilize superconductivity at ambient pressure.Recently,the re... The discovery of high-temperature superconductivity in bilayer nickelate La_(3)Ni_(2)O_(7)under high-pressure conditions has spurred extensive efforts to stabilize superconductivity at ambient pressure.Recently,the realization of superconductivity in compressively strained La_(3)Ni_(2)O_(7)thin films grown on the SrLaAlO_(4)substrates,with a T_(c)exceeding 40 K,represents a significant step toward this goal.Here,we investigate the influence of film thickness and carrier doping on the electronic structure of La_(3)Ni_(2)O_(7)thin films,ranging from 0.5 to 3 unit cells,using first-principles calculations.For a 2 unit-cell film with an optimal doping concentration of 0.3 hole per formula unit(0.15 hole/Ni),the Ni-d_(z^(2))interlayer bonding state crosses the Fermi level,resulting in the formation ofγpockets at the Fermi surface.These findings align with angle-resolved photoemission spectroscopy experimental data.Our results provide theoretical validation for the recent experimental discovery of ambient-pressure superconductivity in La_(3)Ni_(2)O_(7)thin films and underscore the significant impact of film thickness and carrier doping on electronic property modulation. 展开更多
关键词 bilayer nickelate film thickness electronic structure l electronic structure la ni o thin films carrier doping stabilize superconductivity SUPERCONDUCTIVITY
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Giant Drag Fluctuations in Graphene-Based Electronic Double-Layer Systems
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作者 Chi Zhang Lijun Zhu +1 位作者 Lin Li Changgan Zeng 《Chinese Physics Letters》 2025年第11期271-292,共22页
Recent advances in two-dimensional layered systems have greatly enriched electronic transport studies, particularly in inter-layer Coulomb drag research. Here, systematic transport measurements were conducted in graph... Recent advances in two-dimensional layered systems have greatly enriched electronic transport studies, particularly in inter-layer Coulomb drag research. Here, systematic transport measurements were conducted in graphene-based electronic double-layer structures, revealing giant yet reproducible drag fluctuations at cryogenic temperatures. These fluctuations' characteristics, including amplitude and peak/valley spacing, are mainly determined by the drag layer's carrier dynamics rather than the drive layer's, resulting in violation of the Onsager reciprocity relation. Notably, the drag fluctuations remain observable up to 35 K, far exceeding universal conductance fluctuations within individual layers. This suggests enhanced phase coherence in inter-layer drag compared to single-layer transport, as further confirmed by quantitative analysis of auto-correlation fields of fluctuations under magnetic fields. Our findings provide new insights into quantum interference effects and their interplay with Coulomb interactions in solids. The observations of significant drag fluctuations could potentially help address chaotic signals between nearby components in nanoscale devices. 展开更多
关键词 giant drag fluctuations electronic transport studies graphene based electronic double layer systems drive layers drag fluctuations drag layers carrier dynamics cryogenic temperatures systematic transport measurements
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Journal launch:Welcome to Opto-Electronic Technology
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作者 Xiangang Luo Minghui Hong 《Opto-Electronic Technology》 2025年第1期1-2,共2页
Opto-electronics is rooted in the effects and principles of light,photons,and even photonic quasiparticles interaction with matter such as electronics systems,focusing on the generation,transmission,detection,and mani... Opto-electronics is rooted in the effects and principles of light,photons,and even photonic quasiparticles interaction with matter such as electronics systems,focusing on the generation,transmission,detection,and manipulation of energy and information.This field drives innovation across diverse technological domains,including advanced materials,devices,methods,instruments,and equipment that empower humanity to overcome significant challenges in observation,communication,computing,data storage,display technologies,and sustainable energy solutions. 展开更多
关键词 photonic quasiparticles electronics PHOTONS light electronics systemsfocusing information advanced materialsdevicesmethodsinstrumentsand energy
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Time-dependent quantum wave packet simulation for strong laser-induced molecular dynamics in multiple electronic states of H_(2) molecules
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作者 Jin-Peng Ma Xiao-Qing Hu +1 位作者 Yong Wu Jian-Guo Wang 《Chinese Physics B》 2025年第10期149-157,共9页
We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields.This approach enables the simultaneous treatment of interactions among multiple elect... We present a fully time-dependent quantum wave packet evolution method for investigating molecular dynamics in intense laser fields.This approach enables the simultaneous treatment of interactions among multiple electronic states while simultaneously tracking their time-dependent electronic,vibrational,and rotational dynamics.As an illustrative example,we consider neutral H_(2)molecules and simulate the laser-induced excitation dynamics of electronic and rotational states in strong laser fields,quantitatively distinguishing the respective contributions of electronic dipole transitions(within the classical-field approximation)and non-resonant Raman processes to the overall molecular dynamics.Furthermore,we precisely evaluate the relative contributions of direct tunneling ionization from the ground state and ionization following electronic excitation in the strong-field ionization of H_(2).The developed methodology shows strong potential for performing high-precision theoretical simulations of electronic-vibrational-rotational state excitations,ionization,and dissociation dynamics in molecules and their ions under intense laser fields. 展开更多
关键词 time-dependent quantum wave packet evolution method laser-induced excitation dynamics electronic dipole transitions non-resonant Raman processes direct tunneling ionization ionization following electronic excitation
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Electronic Structure Computations and Optical Spectroscopy Studies of ScNiBi and YNiBi Compounds
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作者 Yury V.Knyazev Semyon T.Baidak +1 位作者 Yury I.Kuz’min Alexey V.Lukoyanov 《Computers, Materials & Continua》 2025年第6期4085-4095,共11页
Thework presents the electronic structure computations and optical spectroscopy studies of half-Heusler ScNiBi and YNiBi compounds.Our first-principles computations of the electronic structures were based on density f... Thework presents the electronic structure computations and optical spectroscopy studies of half-Heusler ScNiBi and YNiBi compounds.Our first-principles computations of the electronic structures were based on density functional theory accounting for spin-orbit coupling.These compounds are computed to be semiconductors.The calculated gap values make ScNiBi and YNiBi valid for thermoelectric and optoelectronic applications and as selective filters.In ScNiBi and YNiBi,an intense peak at the energy of−2 eV is composed of theNi 3d states in the conduction band,and the valence band mostly contains these states with some contributions from the Bi 6p and Sc 3d or Y 4d electronic states.These states participate in the formation of the indirect gap of 0.16 eV(ScNiBi)and 0.18 eV(YNiBi).Within the spectral ellipsometry technique in the interval 0.22–15μm of wavelength,the optical functions of materials are studied,and their dispersion features are revealed.A good matching of the experimental and modeled optical conductivity spectra allowed us to analyze orbital contributions.The abnormally low optical absorption observed in the low-energy region of the spectrum is referred to as the results of band calculations indicating a small density of electronic states near the Fermi energy of these complex materials. 展开更多
关键词 Computational physics first-principles calculations electronic structure band gap excited states optical properties semiconductors complex materials optoelectronic applications
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