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 candida...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.展开更多
The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,che...The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,chemistry,materials science,and engineering.Moletronics mainly deals with the reduction of size of silicon components.Novel research has been performed in developing electrical-equivalent molecular components.Moletronics has established its influence in electronic and photonic applications,such as conducting polymers,photochromics,organic superconductors,electrochromics,and many more.Since there is a need to reduce the size of the silicon chip,attaining such technology at the molecular level is essential.Although the experimental verification and modeling of molecular devices present a daunting task,vital breakthroughs have been achieved in this field.This article combines an overview of various molecular components,such as molecular transistors,diodes,capacitors,wires,and insulators,with a discussion of the potential applications of different molecules suitable for such components.We emphasize future developments and provide a brief review of different achievements that have been made regarding graphene-based molecular devices.展开更多
The elastic scattering Green function method has been developed to describe the Ⅰ-Ⅴ characteristics of molecular wires.The molecular electronic structure and the interaction between the molecule and the gold surface...The elastic scattering Green function method has been developed to describe the Ⅰ-Ⅴ characteristics of molecular wires.The molecular electronic structure and the interaction between the molecule and the gold surface are two key factors for the charge transport properties of mo- lecular wires in the formulas.An ab initio calculation at the hybrid density functional theory level is carried out to obtain the electronic structure of 4-4′-dimercaptodibenzene molecule.The frontier orbit theory and the perturbation theory are employed to determine the constant of the interaction energy between molecule and surface quantitatively.The numerical results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond.Some mo- lecular orbits are extended over molecule and gold cluster that certainly give channels for the charge transport,other molecular orbits are localized and the charge transport can take place by turinel mechanism.At zero bias region,there exists a current gap.With the increasing bias,the conductance of the wire takes a shape of plateaus.展开更多
Using the non-equilibrium Green functions （NEGF） and density functional theory （DFT） method, a calculation of the transport properties of the Au-di-thiol-benzene （DTB） sandwich system was performed. The results ...Using the non-equilibrium Green functions （NEGF） and density functional theory （DFT） method, a calculation of the transport properties of the Au-di-thiol-benzene （DTB） sandwich system was performed. The results show that both the remaining H atom at the end of the DTB molecule and the increased S-Au surface distance will decrease the electronic transport significantly. The applied bias would change the symmetry of the system electronic structure. Our result was qualitatively consistent with the experiment, but there existed a gap of three orders of magnitude, and this was attributed to the different coupling geometry between the theoretical work and the experiment.展开更多
基金the financial support from 985/211 Project(No.WF220411002)Shanghai Jiao Tong University and the national "1000-talent Plan(Youth)"
文摘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.
基金the Science Foundation Ireland(15/RP/B3208)the National Natural Science Foundation of China(51320105009 and 61635008).
文摘The field of molecular electronics,also known as moletronics,deals with the assembly of molecular electronic components using molecules as the building blocks.It is an interdisciplinary field that includes physics,chemistry,materials science,and engineering.Moletronics mainly deals with the reduction of size of silicon components.Novel research has been performed in developing electrical-equivalent molecular components.Moletronics has established its influence in electronic and photonic applications,such as conducting polymers,photochromics,organic superconductors,electrochromics,and many more.Since there is a need to reduce the size of the silicon chip,attaining such technology at the molecular level is essential.Although the experimental verification and modeling of molecular devices present a daunting task,vital breakthroughs have been achieved in this field.This article combines an overview of various molecular components,such as molecular transistors,diodes,capacitors,wires,and insulators,with a discussion of the potential applications of different molecules suitable for such components.We emphasize future developments and provide a brief review of different achievements that have been made regarding graphene-based molecular devices.
基金the National Natural Science Foundation of China(Grant No.10274044)Shandong Science Foundation(Grant No.Y2000A03)the Foundation for Outstanding Teachers of the Education Ministry of China.
文摘The elastic scattering Green function method has been developed to describe the Ⅰ-Ⅴ characteristics of molecular wires.The molecular electronic structure and the interaction between the molecule and the gold surface are two key factors for the charge transport properties of mo- lecular wires in the formulas.An ab initio calculation at the hybrid density functional theory level is carried out to obtain the electronic structure of 4-4′-dimercaptodibenzene molecule.The frontier orbit theory and the perturbation theory are employed to determine the constant of the interaction energy between molecule and surface quantitatively.The numerical results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond.Some mo- lecular orbits are extended over molecule and gold cluster that certainly give channels for the charge transport,other molecular orbits are localized and the charge transport can take place by turinel mechanism.At zero bias region,there exists a current gap.With the increasing bias,the conductance of the wire takes a shape of plateaus.
基金Project supported by the National Natural Science Foundation of China （No. 20173031）. The authors would like to thank Professor Yuan- sheng JIANG for his support and some helpful com- ments. Thank Atomistix for their trial version of TRANSIESTAC.
文摘Using the non-equilibrium Green functions （NEGF） and density functional theory （DFT） method, a calculation of the transport properties of the Au-di-thiol-benzene （DTB） sandwich system was performed. The results show that both the remaining H atom at the end of the DTB molecule and the increased S-Au surface distance will decrease the electronic transport significantly. The applied bias would change the symmetry of the system electronic structure. Our result was qualitatively consistent with the experiment, but there existed a gap of three orders of magnitude, and this was attributed to the different coupling geometry between the theoretical work and the experiment.
