Anisotropic spin transport and photoresponse characteristics detected by tip movement in magnetic single-molecule junction

Orientation-dependent transport properties induced by anisotropic molecules are enticing in single-molecule junctions.Here,using the first-principles method,we theoretically investigate spin transport properties and photoresponse characteristics in trimesic acid magnetic single-molecule junctions with different molecular adsorption orientations and electrode contact sites.The transport calculations indicate that a single-molecule switch and a significant enhancement of spin transport and photoresponse can be achieved when the molecular adsorption orientation changes from planar geometry to upright geometry.The maximum spin polarization of current and photocurrent in upright molecular junctions exceeds 90%.Moreover,as the Ni tip electrode moves,the tunneling magnetoresistance of upright molecular junctions can be increased to 70%.The analysis of the spin-dependent PDOS elucidates that the spinterfaces between organic molecule and ferromagnetic electrodes are modulated by molecular adsorption orientation,where the molecule in upright molecular junctions yields higher spin polarization.Our theoretical work paves the way for designing spintronic devices and optoelectronic devices with anisotropic functionality base on anisotropic molecules.

Spin-dependent negative differential conductance in transport through single-molecule magnets

Transport properties are theoretically studied through an anisotropy single-molecule magnet symmetrically connected to two identical ferromagnetic leads. It is found that even though in parallel configuration of leads’ magnetizations, the total current still greatly depends on the spin polarization of leads at certain particular bias region, and thus for large polarization a prominent negative differential conductance （NDC） emerges. This originates from the joint effect of single-direction transitions and spin polarization, which removes the symmetry between spin-up and spin-down transitions. The present mechanism of NDC is remarkably different from the previously reported mechanisms. To clarify the physics of the NDC, we further monitored the shot noise spectroscopy and found that the appearance of the NDC is accompanied by the rapid decrease of Fano factor.

XMe - Xiamen Molecular Electronics Code:An Intelligent and Open-Source Data Analysis Tool for Single-Molecule Conductance Measurements

Charge transport characterization of single-molecule junctions is essential for the fundamental research of single-molecule physical chemistry and the development towards single-molecule electronic devices and circuits. Among the single-molecule conductance characterization techniques,the single-molecule break junction technique is widely used in tens of worldwide research laboratories which can generate a large amount of experimental data from thousands of individual measurement cycles. However,data interpretation is a challenging task for researchers with different research backgrounds,and the different data analysis approaches sometimes lead to the misunderstanding of the measurement data and even reproducibility issues of the measurement. It is thus a necessity to develop a user-friendly all-in-one data analysis tool that automatizes the basic data analysis in a standard and widely accepted way. In this work,we present the XMe Code (Xiamen Molecular Electronics Code),an intelligent all-in-one data analysis tool for the comprehensive analysis of single-molecule break junction data. XMe code provides end-to-end data analysis that takes in the original experimental data and returns electronic characteristics and even charge transport mechanisms. We believe that XMe Code will promote the transparency of the data analysis in single-molecule electronics and the collaborations among scientists with different research backgrounds.

Suppression of Andreev conductance in a topological insulator–superconductor nanostep junction

When two three-dimensional topological insulators （TIs） are brought close to each other with their surfaces aligned, the surfaces form a line junction. Similarly, three TI surfaces, not lying in a single plane, can form an atomic-scale nanostep junction. In this paper, Andreev reflection in a TI-TI-superconductor nanostep junction is investigated theoretically. Be- cause of the existence of edge states along each line junction, the conductance for a nanostep junction is suppressed. When the incident energy （e） of an electron is larger than the superconductor gap （A）, the Andreev conductance in a step junction is less than unity while for a plane junction it is unity. The Andreev conductance is found to depend on the height of the step junction. The Andreev conductance exhibits oscillatory behavior as a function of the junction height with the amplitude of the oscillations remaining unchanged when e = 0, but decreasing for e = A, which is different from the case of the plane junction. The height of the step is therefore an important parameter for Andreev reflection in nanostep junctions, and plays a role similar to that of the delta potential barrier in normal metal-superconductor plane junctions.

Current Reversal and Negative Conductance for a Super-Conducting Junctions Device

In the paper, we study a super-conducting junctions device subject to an input periodic signal and a constant force. It is shown that, for this device, we can get current reversals for the current of the electron pairs versus the frequency of the periodic signal and negative conductance for the current of the electron pairs as a function of the constant force.

Regularly Tuning Quantum Interference in Single-Molecule Junctions through Systematic Substitution of Side Groups with Varied Electron Effects

Investigating the quantum interference effect in single molecules is essential to comprehensively understand the underlying mechanism of single-molecule charge transport.In this study,we employed the mother molecule m-OPE and introduced a series of side groups with various electronic effects at the 2-position of the central phenyl ring,creating four daughter m-OPE derivatives.The single molecular conductivities of these molecule wires were measured using the scanning tunneling microscope breaking junction technique.Our findings demonstrate that the substitutions regularly modulate the destructive quantum interference occurring within the m-OPE molecules.By combining optical and electrochemical investigations,along with density functional theory computations,we discover that the conductivity of the molecules corresponds to the electron-donating/withdrawing ability of the substituents.Specifically,by adjusting the electron structures of the molecular backbone,we can systematically tailor the destructive quantum interference in the m-OPE molecules.

Single-molecule optoelectronic devices:physical mechanism and beyond

Single-molecule devices not only promise to provide an alternative strategy to break through the miniaturization and functionalization bottlenecks faced by traditional semiconductor devices,but also provide a reliable platform for exploration of the intrinsic properties of matters at the single-molecule level.Because the regulation of the electrical properties of single-molecule devices will be a key factor in enabling further advances in the development of molecular electronics,it is necessary to clarify the interactions between the charge transport occurring in the device and the external fields,particularly the optical field.This review mainly introduces the optoelectronic effects that are involved in single-molecule devices,including photoisomerization switching,photoconductance,plasmon-induced excitation,photovoltaic effect,and electroluminescence.We also summarize the optoelectronic mechanisms of single-molecule devices,with particular emphasis on the photoisomerization,photoexcitation,and photo-assisted tunneling processes.Finally,we focus the discussion on the opportunities and challenges arising in the single-molecule optoelectronics field and propose further possible breakthroughs.

Low-bias negative differential conductance controlled by electrode separation

The electronic transport properties of a single thiolated arylethynylene molecule with 9,10-dihydroanthracene core, denoted as TADHA, is studied by using non-equilibrium Green＇s function formalism combined with ab initio calculations. The numerical results show that the TADHA molecule exhibits excellent negative differential conductance （NDC） behavior at lower bias regime as probed experimentally. The NDC behavior of TADHA molecule originates from the Stark effect of the applied bias voltage, by which the highest occupied molecular orbital （HOMO） and the HOMO-1 are pulled apart and become localized. The NDC behavior of TADHA molecular system is tunable by changing the electrode distance. Shortening the electrode separation can enhance the NDC effect which is attributed to the possible increase of coupling between the two branches of TADHA molecule.

Rectifying effect of heterojunctions between metals and doped conducting polymer nanostructure pellets

This paper reports that the Schottky junctions between low work function metals （e.g. Al and In） and doped semiconducting polymer pellets （e.g. polyaniline （PANI） microsphere pellet and polypyrrole （PPy） nanotube pellet） have been prepared and studied. Since Ag is a high work function metal which can make an ohmic contact with polymer, silver paste was used to fabricate the electrodes. The Al/PANI/Ag heterojunction shows an obvious rectifying effect as shown in I - V characteristic curves （rectifying ratio γ = 5 at ±6 V bias at room temperature）. As compared to the Al/PANI/Ag, the heterojunction between In and PANI （In/PANI/Ag） exhibits a lower rectifying ratio γ= 1.6 at ±2 V bias at room temperature. In addition, rectifying effect was also observed in the heterojunctions Al/PPy/Ag （γ = 3.2 at ±1.6 V bias） and In/PPy/Ag （γ = 1.2 at ±3.0 V bias）. The results were discussed in terms of thermoionic emission theory.

Theoretical design of single-molecule NOR and XNOR logic gates by using transition metal dibenzotetraaza[14]annulenes

The idea of replacing traditional silicon-based electronic components with the ones assembled by organic molecules to further scale down the electric circuits has been attracting extensive research focuses.Among the molecularly assembled components,the design of molecular logic gates with simple structure and high Boolean computing speed remains a great challenge.Here,by using the state-of-the-art nonequilibrium Green’s function theory in conjugation with first-principles method,the spin transport properties of single-molecule junctions comprised of two serially connected transition metal dibenzotetraaza[14]annulenes(TM(DBTAA),TM=Fe,Co)sandwiched between two single-walled carbon nanotube electrodes are theoretically investigated.The numerical results show a close dependence of the spin-resolved current-voltage characteristics on spin configurations between the left and right molecular kernels and the kind of TM atom in TM(DBTAA)molecule.By taking advantage of spin degree of freedom of electrons,NOR or XNOR Boolean logic gates can be realized in Fe(DBTAA)and Co(DBTAA)junctions depending on the definitions of input and output signals.This work proposes a new kind of molecular logic gates and hence is helpful for further miniaturization of the electric circuits.

Active and Capacitive Conductance of the Diode in a Strong Microwave Field

It is shown that the mean value of the capacitive current arising in the p-n-junction in a microwave field is zero, and the average value of the active current independently of the current value is different from zero and is equal to the current generated by the diode.

Structure Identification for Force-Induced Reaction Using Single-Molecule Conductance Measurement

Spiropyran derivatives are prototype mechanophores with a promising application as molecular sensors because of their changeable structure under external force stimuli.However,the chemical structure evolution under external stimuli remains unclear due to the uncertainty and difficulty in distinguishing the structures of different ring-opened merocyanine isomers generated in the force-induced reaction.Here we identify the structure of isomers produced by the force-induced reaction of spiropyran derivatives using a single-molecule conductance measurement and an unsupervised clustering algorithm.We found that the original data from the single-molecule conductance measurement can be divided into four clusters through unsupervised clustering.By introducing a photoinduced reaction and theoretical calculation,we identified and attributed the four clusters of data to the multiple states of the molecular junctions.Our work demonstrates that a single-molecule break junction measurement can distinguish the isomers in the force-induced reaction,suggesting the great potential of single-molecule conductance measurement and unsupervised clustering approaches for structural analysis.

Application of ionic liquids in single-molecule junctions:Recent advances and prospects

Single-molecule junctions,integrating individual molecules as active components between electrodes,serve as fundamental building blocks for advanced electronic and sensing technologies.The application of ionic liquids in single-molecule junctions represents a cutting-edge and rapidly evolving field of research at the intersection of nanoscience,materials chemistry,and electronics.This review explores recent advances where ionic liquids function as electrolytes,dielectric layers,and structural elements within single-molecule junctions,reshaping charge transport,redox reactions,and molecular behaviors in these nanoscale systems.We comprehensively dissect fundamental concepts,techniques,and modulation mechanisms,elucidating the roles of ionic liquids as gates,electrochemical controllers,and interface components in singlemolecule junctions.Encompassing applications from functional device construction to unraveling intricate chemical reactions,this review maps the diverse applications of ionic liquids in single-molecule junctions.Moreover,we propose critical future research topics in this field,including catalysis involving ionic liquids at the single-molecule level,functionalizing single-molecule devices using ionic liquids,and probing the structure and interactions of ionic liquids.These endeavors aim to drive technological breakthroughs in nanotechnology,energy,and quantum research.

Janus织物的结构设计及其单向导湿性能

针对传统单向导湿Janus织物制备方法生产效率低、稳定性差等问题,利用存在润湿性差异的莫代尔和涤纶2种纤维构建Janus织物,探究接结点数量、织物组织等结构参数对Janus织物基础性能和单向导湿性能的影响规律。结果表明:莫代尔纤维和涤纶纤维通过机织法可以制备Janus织物;随着接结点数量的增加,织物的单向导湿性能降低;平纹组织的单向导湿效果优于2/2纬重平、2/2斜纹组织;接结点数量为1,两侧均为平纹组织时Janus织物的单向传递指数可达382.72,单向导湿性能相对最优。

具有圆形P+区的1200 V SiC JBS二极管的研究

【目的】通过改变碳化硅(silicon carbide,SiC)结势垒肖特基二极管(junction barrier Schottky diode,JBS)的P+掺杂区的形状,将常规SiC JBS条形分布的P+掺杂区优化为圆形P+掺杂区,并两两之间以正三角形分布于肖特基接触之间。【方法】通过三维结构有限元仿真方法模拟以上两种SiC JBS结构的正反向特性,优化P+掺杂区宽度和外延层掺杂浓度,并进行对比分析。【结果】仿真结果显示,两种结构的反向击穿电压均高于1500 V,圆形P+掺杂区JBS二极管的正向导通压降比条形P+掺杂区JBS二极管的低:在正向电流密度为400 A/cm^(2)时,导通压降由条形P+结构的2.37 V降低至圆形P+结构的2.05 V,降低了13.5%;圆形P+结构在经过优化外延层掺杂浓度后,其在正向电流密度为400 A/cm^(2)时的导通压降为1.97 V,较条形P+结构的降低了16.9%。相较于条形SiC JBS,圆形P+结构具有更大的肖特基接触面积,在保证击穿电压的同时可以获得更低的导通压降,并通过优化器件的外延层掺杂浓度进一步降低器件的导通压降。【结论】本文将P+掺杂区形状由条形调整为圆形,并以正三角形分布排列。这种调整增大了器件的肖特基接触面积,优化了正向导通特性,并通过优化器件的外延层掺杂浓度进一步提高了导通特性,获得了更低的导通压降。

器件热阻随测试结温变化规律研究

为探究半导体分立器件电学法热阻测试时器件结温与热阻的变化规律,开展了基于热阻测试实验分析。详细介绍了热阻测试程序和典型热阻测试电路,并对4款典型VDMOS器件开展热阻测试,结合器件结构特性、热响应曲线和微观导热理论中声子导热系数与温度关系,研究获得器件热阻与结温的变化规律。通过热阻与结温的正相关性规律,有效提升器件在老炼和实际工况下结温计算的准确性。

基于电荷耦合效应的超级结JBS二极管的仿真分析

为提升现代单极型功率二极管的性能,进一步突破“硅极限”,通过加大传统JBS二极管中P+区结深,引入超级结结构以减薄芯片厚度,缓解传统单极型器件通态压降与反向阻断电压之间的矛盾,提高单位面积器件的导通电流密度。使用数值方法分析了超级结JBS二极管中P柱区浓度、N柱区宽度和N柱区浓度对正向导通特性以及反向阻断特性的影响,应用电场耦合效应理论分析了超级结JBS二极管的正向导通和反向阻断机理,设计了一款300 V的超级结JBS二极管。

Machine Learning-Aided Data Analysis in Single-Protein Conductance Measurement with Electron Tunneling Probes

The electrical tunneling sensors have excellent potential in the next generation of single-molecule measurement and sequencing technologies due to their high sensitivity and spatial resolution capabilities.Electrical tunneling signals that have been measured at a high sampling rate may provide detailed molecular information.Despite the extraordinarily large amount of data that has been gathered,it is still difficult to correlate signal transformations with molecular processes,which creates great obstacles for signal analysis.Machine learning is an effective tool for data analysis that is currently gaining more significance.It has demonstrated promising results when used to analyze data from single-molecule electrical measurements.In order to extract meaningful information from raw measurement data,we have combined intelligent machine learning with tunneling electrical signals.For the purpose of analyzing tunneling electrical signals,we investigated the clustering approach,which is a classic algorithm in machine learning.A clustering model was built that combines the advantages of hierarchical clustering and Gaussian mixture model clustering.Additionally,customized statistical algorithms were designed.It has been proven to efficiently gather molecular information and enhance the effectiveness of data analysis.

氮化镓功率器件的稳态结-壳热阻测量

器件结-壳热阻一直是功率器件备受关注的热参数,同时也是衡量功率器件散热性能的标准。为防止器件过热损坏应考虑其散热性能,因此器件热阻的精确测量尤为重要。器件热阻测量的难点在于器件的结温测量,因为在不破坏器件封装的情况下很难直接测量结温。通过实验发现:小电流下的导通电压作温敏电参数时,导通电压与温度有良好的线性度,可用于结温测量。最后在结温已知的情况下,基于热阻公式即可完成热阻测量。

铌酸锂导电畴壁及其应用

铌酸锂(LiNbO3,LN)是一种多功能的单轴铁电材料,广泛应用于光学调制器、光学频率梳、光波导等领域。导电畴壁(DW)作为镶嵌在绝缘材料中纳米尺度的导电通道,在非易失性存储器、逻辑门、晶体管等领域展现出重要的应用前景,促进了铌酸锂在纳米光电子学领域的应用。绝缘体上铌酸锂薄膜(LNOI)畴壁p-n结的实现有望进一步促进铌酸锂基光电一体化芯片的发展进程。本文简要回顾了铌酸锂导电畴壁的研究进展,介绍了畴壁的制备、导电机制、导电类型和畴壁的应用,重点介绍了铌酸锂畴壁p-n结的研究,进一步结合应用热点概述了铌酸锂畴壁光电子器件开发进程中的关键问题、机遇和挑战。