Large Negative Differential Resistance and Rectification from a Donor–σ–Acceptor Molecule in the Presence of Dissimilar Electrodes

Koley, S. N.; Chakrabarti, Swapan

doi:10.1002/chem.201705683

Cited by 4 publications

(2 citation statements)

References 61 publications

(47 reference statements)

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“…Aviram 和 Ratner 在 1974 年首次研究分子整流器件,其目的之一是实现分子尺度的电子器件,从而推动电子器件进一步的小型化 [1] .经过半个世纪的研究和发展, 分子器件的实验和理论研究都取得了重要发现.在研究分子结的电子输运行为时, 科学家们发现了负微分电阻 [2][3][4][5][6] , 整流 [7,8] , 开关 [9,10] , 场效应管 [11,12] 等特性.与以往的微电子器件不同的是,电子在单分子结不同能级之间传输时,由于相互干涉, 其电导会被增强或抑制,这就是单分子结电输运过程中的量子干涉效应 [13,14] .因此, 量子干涉对分子结的电子输运性质有明显的影响.以往的研究表明,锚接基团与有机分子的连接位 [15][16][17] , 掺杂原子的取代位置 [18,19] 以及分子结构 [20] 都是影响量子干涉效应的因素. 此外, 量子干涉效应还可以通过机械力 [21,22] 、化学环境 [23,24] 和电化学 [25][26][27] 等外界刺激 [28][29][30] 来调节.因此,利用量子干涉效应调制有机单分子的电荷输运成为分子电子学研究的热点.在分子的不同结构位置引入基团进行钝化,使电子在分子轨道传输过程中发生干涉,从而改变电子在结中的透射率 [31] .通过改变分子构型来控制分子结的电导率,还可以在分子水平上制造诸如分子整流器 [32][33][34] , 分子开关 [35,36] , 分子晶体管 [37,38] 和单分子逻辑门 [39] 等电子器件.…”

Section: 引言unclassified

First-principles study of single-molecule-structure determination of dithienoborepin isomers

Peng¹,

Huang²,

Liu³

et al. 2023

Acta Phys. Sin.

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Previous research results show that the conductance difference of molecular junctions caused by quantum interference (QI) effect is an important way to identify isomers or improve the recognition sensitivity. Recently, two fully π-conjugated dithienoborepin (DTB) isomers (DTB-A and DTB-B) with tricoordinate boron centers were subjected to single-molecule conductance measurements by using the scanning tunneling microscopy break junction technique. The result showed that QI can enhance chemical responsivity in single-molecule DTB junctions. In this paper, the first-principles method based on density functional theory and non-equilibrium Green's function is used to study the influence of QI effect on spin-transport properties of DTB molecular junctions connected to the nickel electrode, and the purpose of distinguishing DTB isomers (DTB-A and DTB-B) was realized by using amino and nitro passivation. The results show that the pristine DTB-A and DTB-B molecules all have a up-spin transmission peak dominated by HOMO and a down-spin transmission peak dominated by LUMO on both sides of the Fermi level, and the energy positions and coefficients of two transmission peaks are basically the same. Therefore, the up-spin and down-spin current curves of the two junctions basically coincide, so that it is impossible to clearly distinguish the two isomers of DTB molecule simply by spin current. The QI can enhance the spin-polarized transport ability of two orbitals of amino-passivated DTB-A molecule to varying degrees but weaken the spin-polarized transport ability of two orbitals of amino-passivated DTB-B molecule. Therefore, the current of DTB-A molecular junction passivated by amino group is always higher than that of DTB-B molecular junction passivated by amino group. However, the QI can greatly enhance the spin-polarized transport ability of two orbitals of nitro-passivated DTB-B molecule but weaken the spin-polarized transport ability of two orbitals of nitro-passivated DTB-A molecule. Therefore, the current of DTB-B molecular junction passivated by nitro is always higher than that of DTB-A molecular junction passivated by nitro. Because the QI has different effects on the spin-transport ability of DTB-A and DTB-B passivated by amino or nitro group, so the two isomers of DTB molecule can be distinguished by measuring the spin current value. The above conclusions provide more theoretical guidance for the practical preparation of spin molecular junctions and the regulation of their spin-transport performance in the future.

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Section: 引言unclassified

First-principles study of single-molecule-structure determination of dithienoborepin isomers

Peng¹,

Huang²,

Liu³

et al. 2023

Acta Phys. Sin.

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show abstract

“…In this case, the spin alignment can be switched from antiparallel to parallel or vice versa through the action of a switchable magnetic coupler. The idea behind this design concept is to be able to invert the spin alignment of the spin-polarized current along the molecular circuit by means of an electric potential ('threshold voltage'), so that a rectifierlike magnetic behavior on the molecular scale can be achieved [166][167][168]. Other possibilities exist for the design of an MS, whereby the spins of the magnetic centers would be antiferromagnetically coupled in one of the states (OFF) and ferromagnetically coupled in the other one (ON), as shown in Figure 8.…”

Section: Dinuclear Copper(ii) Metallacyclophanes In the Poc Design Ofmentioning

confidence: 99%

When Molecular Magnetism Meets Supramolecular Chemistry: Multifunctional and Multiresponsive Dicopper(II) Metallacyclophanes as Proof-of-Concept for Single-Molecule Spintronics and Quantum Computing Technologies?

et al. 2020

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Molecular magnetism has made a long journey, from the fundamental studies on through-ligand electron exchange magnetic interactions in dinuclear metal complexes with extended organic bridges to the more recent exploration of their electron spin transport and quantum coherence properties. Such a field has witnessed a renaissance of dinuclear metallacyclic systems as new experimental and theoretical models for single-molecule spintronics and quantum computing, due to the intercrossing between molecular magnetism and metallosupramolecular chemistry. The present review reports a state-of-the-art overview as well as future perspectives on the use of oxamato-based dicopper(II) metallacyclophanes as promising candidates to make multifunctional and multiresponsive, single-molecule magnetic (nano)devices for the physical implementation of quantum information processing (QIP). They incorporate molecular magnetic couplers, transformers, and wires, controlling and facilitating the spin communication, as well as molecular magnetic rectifiers, transistors, and switches, exhibiting a bistable (ON/OFF) spin behavior under external stimuli (chemical, electronic, or photonic). Special focus is placed on the extensive research work done by Professor Francesc Lloret, an outstanding chemist, excellent teacher, best friend, and colleague, in recognition of his invaluable contributions to molecular magnetism on the occasion of his 65th birthday.

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L-Glutamic acid (i.e. L-amino acid) based molecular junction as rectifiers

Sikri

Sawhney

2022

Materials Today: Proceedings

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Large Negative Differential Resistance and Rectification from a Donor–σ–Acceptor Molecule in the Presence of Dissimilar Electrodes

Cited by 4 publications

References 61 publications

First-principles study of single-molecule-structure determination of dithienoborepin isomers

First-principles study of single-molecule-structure determination of dithienoborepin isomers

When Molecular Magnetism Meets Supramolecular Chemistry: Multifunctional and Multiresponsive Dicopper(II) Metallacyclophanes as Proof-of-Concept for Single-Molecule Spintronics and Quantum Computing Technologies?

L-Glutamic acid (i.e. L-amino acid) based molecular junction as rectifiers

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