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

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Chinese Journal of Chemistry 2024年第3期42卷 317-329页

作者： Zhichao Pan Gang Dong Chi Shang Ruihao Li Tengyang Gao Luchun Lin Huicong Duan Xiaohui Li Jie Bai Yilin Lai Wenfeng Wu Jia Shi Junyang Liu Wenjing Hong State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical Engineering & Institute of Artificial IntelligenceXiamen UniversityXiamenFujian361005 China School of Artificial Intelligence Guilin University of Electronic TechnologyGuilinGuangxi541004 China

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.

关键词： molecular electronics Single-molecule studies Break junction Data science Software

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Non-covalent interaction-based molecular electronics with graphene electrodes

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Nano Research 2023年第4期16卷 5436-5446页

作者： Shiqiang Zhao Hang Chen Qiaozan Qian Hewei Zhang Yang Yang Wenjing Hong State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical Engineering&Pen-Tung Sah Institute of Micro-Nano Science and TechnologyIKKEMXiamen UniversityXiamen 361005China

Recent years have witnessed the fabrication of various non-covalent interaction-based molecular electronic devices.In the noncovalent interaction-based molecular devices,the strength of the interfacial coupling between molecule and electrode is weakened compared to that of the covalent interaction-based molecular devices,which provides wide applications in fabricating versatile molecular devices.In this review,we start with the methods capable of fabricating graphene-based nanogaps,and the following routes to construct non-covalent interaction-based molecular junctions with graphene electrodes.Then we give an introduction to the reported non-covalent interaction-based molecular devices with graphene electrodes equipped with different electrical functions.Moreover,we summarize the recent progress in the design and fabrication of new-type molecular devices based on graphene and graphene-like two-dimensional(2D)materials.The review ends with a prospect on the challenges and opportunities of non-covalent interaction-based molecular electronics in the near future.

关键词： molecular electronics non-covalent interaction graphene molecular junction charge transport

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The fabrication,characterization and functionalization in molecular electronics

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International Journal of Extreme Manufacturing 2022年第2期4卷 49-91页

作者： Yi Zhao Wenqing Liu Jiaoyang Zhao Yasi Wang Jueting Zheng Junyang Liu Wenjing Hong Zhong-Qun Tian State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005People’s Republic of China Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM) Xiamen 361005People’s Republic of China

Developments in advanced manufacturing have promoted the miniaturization of semiconductor electronic devices to a near-atomic scale,which continuously follows the‘top-down’construction method.However,huge challenges have been encountered with the exponentially increased cost and inevitably prominent quantum effects.molecular electronics is a highly interdisciplinary subject that studies the quantum behavior of electrons tunneling in molecules.It aims to assemble electronic devices in a‘bottom-up’manner on this scale through a single molecule,thereby shedding light on the future design of logic circuits with new operating principles.The core technologies in this field are based on the rapid development of precise fabrication at a molecular scale,regulation at a quantum scale,and related applications of the basic electronic component of the‘electrode-molecule-electrode junction’.Therefore,the quantum charge transport properties of the molecule can be controlled to pave the way for the bottom-up construction of single-molecule devices.The review firstly focuses on the collection and classification of the construction methods for molecular junctions.Thereafter,various characterization and regulation methods for molecular junctions are discussed,followed by the properties based on tunneling theory at the quantum scale of the corresponding molecular electronic devices.Finally,a summary and perspective are given to discuss further challenges and opportunities for the future design of electronic devices.

关键词： molecular electronics molecular junction molecular electronic device fabrication and functionalization

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

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Chinese Journal of Chemistry 2024年第1期42卷 67-72页

作者： Yuxin Yang Tao Jiang Ye Tian Biaofeng Zeng Longhua Tang State Key Laboratoryof Extreme Photonics and Instrumentation College of Optical Science and EngineeringZhejiang University HangzhouZhejiang 310027China Nanhu Brain-computer Interface Institute HangzhouZhejiang 311100China State Key Laboratory of Fluid Power and Mechatronic Systems College of Mechanical EngineeringZhejiang University HangzhouZhejiang 310027China

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.

关键词： Tunneling sensor Single-molecule measurement Machine learning Single-protein conductance molecular electrochemistry Nanotechnology molecular electronics

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Electrically Driven Nonresonant Single molecular Switches

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CCS Chemistry 2024年第2期6卷 465-472页

作者： Rui Wang Ajun Tang Zhi Li Yunpeng Li Dahui Qu Hongxiang Li Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterFrontiers Science Center for Materiobiology and Dynamic ChemistryInstitute of Fine ChemicalsSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237

Electrical switching of a single-molecule junction provides a practical module to perform sophisticated operations in electronic devices.However,designing an all-electrically-driven molecular switch is a great challenge.Here,we experimentally and theoretically investigated the charge transport characteristics of isoindigo(ISO)-molecules at the single-molecule level using the scanning tunneling microscope break junction technique.We find that the single-molecule junctions of ISO-molecules display bias voltage-driven switching characteristics.These switches are realtime,reversible,and nondestructive under low-bias voltages.Experimental results show that the mechanism of the switch is not the transition from nonresonant charge transport to resonant charge transport,but it is the shift of the frontier orbital energy levels of ISO-molecules and the change of the interfacial electronic coupling with bias voltage.Our results will advance the design of high-performance bias voltage-driven molecular switches.

关键词： single-molecule junction isoindigo molecular switch bias voltage nonresonant charge transport molecular electronics

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Single-chain and monolayered conjugated polymers for molecular electronics

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Chinese Chemical Letters 2016年第8期27卷 1209-1222,1466页

作者： Zhao-Yang Zhang Tao Li School of Chemistry and Chemical Engineering Shanghai Jiao Tong University Shanghai 200240 China

Exploring the charge transport properties and electronic functions of molecules is of primary interest in the area of molecular electronics.Conjugated polymers（CPs） represent an attractive class of molecular candidates,benefiting from their outstanding optoelectronic properties.However,they have been less studied compared with the small-molecule family,mainly due to the difficulties in incorporating CPs into molecular junctions.In this review,we present a summary on how to fabricate CP-based singlechain and monolayered junctions,then discuss the transport behaviors of CPs in different junction architectures and finally introduce the potential applications of CPs in molecular-scale electronic devices.Although the research on CP-based molecular electronics is still at the initial stage,it is widely accepted that（1） CP chains are able to mediate long-range charge transport if their molecular electronic structures are properly designed,which makes them potential molecular wires,and（2） the intrinsic optoelectronic properties of CPs and the possibility of incorporating desirable functionalities by synthetic strategies imply the potential of employing tailor-made polymeric components as alternatives to small molecules for future molecular-scale electronics.

关键词： molecular electronics Conjugated polymers molecular junctions Charge transport molecular wire Functional devices

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单分子结中的有机自由基

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Science China Materials 2024年第3期67卷 709-728页

作者：张雅琦邱仁慧屈恺张成 J.Fraser Stoddart 陈洪亮 Stoddart Institute of molecular Science Department of ChemistryZhejiang UniversityHangzhou 310021China Zhejiang-Israel Joint Laboratory of Self-Assembling Functional Materials ZJU-Hangzhou Global Scientific and Technological Innovation CentreZhejiang UniversityHangzhou 311215China Department of Chemistry and Innovation Center of Pesticide Research China Agricultural UniversityBeijing 100193China Department of Chemistry The University of Hong KongHong Kong SAR 999077China School of Chemistry University of New South WalesSydneyNSW 2052Australia Beijing National Laboratory for molecular Sciences Beijing 100871China

空气稳定有机自由基的发现引起了人们对探究其在分子电子学和自旋电子学中应用的兴趣.这些自由基具有独特的开壳层电子结构,因而表现出特殊的电学特性.由于其较弱的旋轨耦合特性,也使得其成为自旋电子学的重要研究对象.此外,自由基还可... 详细信息

空气稳定有机自由基的发现引起了人们对探究其在分子电子学和自旋电子学中应用的兴趣.这些自由基具有独特的开壳层电子结构,因而表现出特殊的电学特性.由于其较弱的旋轨耦合特性,也使得其成为自旋电子学的重要研究对象.此外,自由基还可以通过二聚、分子识别和机械互锁等分子间相互作用来构筑超分子器件.本文综述了空气稳定有机自由基在电子学及自旋电子学中的应用,通过详述其卓越的电磁性能来拓展启发分子设计的多样性.本综述还概述了超分子自由基的制备方法和相关性质的研究进展,拓宽了单分子研究的范围.此外,自由基介导的单分子反应是一个新兴的研究方向,本文也对该领域的未来发展方向进行了展望.通过阐明空气稳定有机自由基的应用潜力,本文将有望对分子电子学和自旋电子学的研究产生一定的指导意义.

关键词： air-stable radicals molecular electronics spintronics supramolecular devices

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Growth Behavior of Rubrene Thin Films on Hexagonal Boron Nitride in the Early Stage

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Chinese Journal of Chemistry 2022年第11期40卷 1298-1304,I0002页

作者： Yujia Wei Di Xue Lianlian Ji Jie Lu Qi Wang Xingyu Jiang Yinghui Sun Zi Wang Lizhen Huang Lifeng Chi Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesCollaborative Innovation Center of Suzhou Nano Science and TechnologySoochow UniversitySuzhouJiangsu 215123China College of Energy Soochow Institute for Energy and Materials InnovationsKey Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu ProvinceSoochow UniversitySuzhouJiangsu 215006China Gusu Laboratory of Materials SuzhouJiangsu 215123China

Two-dimensional materials,with an in-plane ordered and dangling-bonding-free surface,are ideal substrates for fabricating high-quality crystalline thin films.Here,we show a systematic study on the growth of a benchmark organic semiconductor,rubrene,on hexagonal boron nitride(h-BN)substrate via physical vapor deposition from the initial amorphous phase to the final crystalline phase;the role of temperature in such transition and the epitaxy relationship between rubrene and h-BN are revealed.With the increase of substrate temperature,the critical thickness of amorphous-crystalline-transition decreases and the morphology of crystalline phase also evolves from porous to terrace-like.When substrate temperature reaches>100℃,the critical thickness reduces to only 0.5 nm and a precise layer-by-layer growth from the very first layer is achieved,which is quite rare for rubrene growing on other substrates.The high ordering can be attributed to the fine epitaxy relationship between rubrene films and the h-BN surface lattice,and this film demonstrates good charge transport ability with a p-type field-effect mobility of>1 cm^(2)·V^(-1)·s^(-1).

关键词： Thin films Crystal growth Organic thin film transistors 2D materials molecular electronics

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Tuning Charge Transport of Oligopeptide Junctions via Interfacial Amino Acids

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Chinese Journal of Chemistry 2023年第17期41卷 2113-2118页

作者： Jiaxin Guo Pan Qi Yongkang Zhang Cunlan Guo College of Chemistry and molecular Sciences Wuhan UniversityWuhanHubei 430072China

Comprehensive Summary,The charge transport through peptides can imitate the corresponding processes in more complicated proteins,enabling us to develop high-performance bioelectronic devices and to understand the mechanisms of biomolecular recognition and information transfer.While charge transport modulation through individual peptides has been achieved via various covalent strategies,the intermolecular modulation is still very challenging,which may capture the charge transport between proteins.To tackle this challenge,we used well-defined self-assembled monolayers(SAMs)of oligopeptides as a model to imitate the interface of proteins and explored an interfacial amino acid strategy for charge transport modulation.We showed that non-covalently interfaced charged amino acids(e.g.,arginine)effectively attenuated the charge transport of glutamic acid terminated polyglycine peptide SAMs.By analyzing the relationship of the charge transport with the molecular frontier orbital relative to the Fermi energy level of the electrode,the molecule-electrodes coupling(Γ),and the trends in skewness and kurtosis with voltage and the dielectric constant(εr),we showed that the attenuation was from the decreasedΓand the reduced polarizability.We present an efficient strategy to modulate the charge transport of oligopeptide-SAM junctions by intermolecular interactions,which will advance our understanding of charge transport in biological systems and facilitate developing future electronics.

关键词： Charge transport modulation molecular electronics molecular junctions Interfaces Weak intermolecular interactions

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In Situ Monitoring of Transmetallation in Electric Potential-Promoted Oxidative Coupling in a Single-Molecule Junction

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CCS Chemistry 2023年第1期5卷 191-199页

作者： Yunpeng Li Chengxi Zhao Rui Wang Ajun Tang Wenjing Hong Dahui Qu He Tian Hongxiang Li Key Laboratory for Advanced Materials Feringa Nobel Prize Scientist Joint Research CenterFrontiers Science Center for Materiobiology and Dynamic ChemistryInstitute of Fine ChemicalsSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237 Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005

To monitor and investigate chemical reactions in real time and in situ is a long-standing,challenging goal in chemistry.Herein,an electric potential-promoted oxidative coupling reaction of organoboron compounds without the addition of base is reported,and the transmetallation process involved is monitored in real time and in situ with the scanning tunneling microscopy break single-molecule junctions(STMBJ)technique.We found that the electric potential applied determined the transmetallation.At low-bias voltage,the first-step transmetallation process occurred and afforded Au─C-bonded aryl gold intermediates.The electronic properties of organoboron compounds have a strong influence on the transmetallation process,and electron-rich compounds facilitate this transformation.At high-bias voltage,the second-step transmetallation process took place,and the corresponding intermediate(highly reactive diaryl metal complex)was detected with the assistance of Pd(OAc)_(2).Our work demonstrates the applications of STMBJ on in situ monitoring and catalyzing of chemical reactions and provides a new methodology to fabricate singlemolecule devices.

关键词： single-molecule junction transmetallation oxidative coupling molecular electronics in situ detection

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