Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits

Arasu, Narendra P.; Vázquez, Héctor

doi:10.1002/cphc.202100010

Cited by 3 publications

(3 citation statements)

References 50 publications

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“…Arasu et al employed atomistic simulations to establish a general relationship between the electronic spectra of aromatic, antiaromatic, and quinoidal molecules and the impact on electron transport [308]. To that end, the authors utilized a DFT-NEGF approach for simulating and analyzing the electronic properties.…”

Section: Molecular Junctions and Systemsmentioning

confidence: 99%

Computational perspective on recent advances in quantum electronics: from electron quantum optics to nanoelectronic devices and systems

Weinbub

Kosik

2022

J. Phys.: Condens. Matter

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Quantum electronics has significantly evolved over the last decades. Where initially the clear focus was on light-matter interactions, nowadays approaches based on the electron's wave nature have solidified themselves as additional focus areas. This development is largely driven by continuous advances in electron quantum optics, electron based quantum information processing, electronic materials, and nanoelectronic devices and systems. The pace of research in all of these areas is astonishing and is accompanied by substantial theoretical and experimental advancements. What is particularly exciting is the fact that the computational methods, together with broadly available large-scale computing resources, have matured to such a degree so as to be essential enabling technologies themselves. These methods allow to predict, analyze, and design not only individual physical processes but also entire devices and systems, which would otherwise be very challenging or sometimes even out of reach with conventional experimental capabilities. This review is thus a testament to the increasingly towering importance of computational methods for advancing the expanding field of quantum electronics. To that end, computational aspects of a representative selection of recent research in quantum electronics are highlighted where a major focus is on the electron's wave nature. By categorizing the research into concrete technological applications, researchers and engineers will be able to use this review as a source for inspiration regarding problem-specific computational methods.

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Section: Molecular Junctions and Systemsmentioning

confidence: 99%

Computational perspective on recent advances in quantum electronics: from electron quantum optics to nanoelectronic devices and systems

Weinbub

Kosik

2022

J. Phys.: Condens. Matter

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“…Antiaromatic compounds have generated a lot of interest in the field of molecular electronics over recent years. [1][2][3][4][5][6][7] They typically display high-energy p-systems, low-lying triplet states and reduced HOMO-LUMO gaps. This, on the one hand, makes them chemically less stable.…”

Section: Introductionmentioning

confidence: 99%

Antiaromatic non-alternant heterocyclic compounds as molecular wires

Leary,

Roldán-Piñero,

Rico-Sánchez-Mateos

et al. 2024

J. Mater. Chem. C

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“…To optimize and generate molecules with desirable properties, chemical substituents are widely used [21][22][23][24][25][26][27], and the effects of substituent are also studied in tuning singlemolecule conductance of aromatic molecular junction [28,29]. It is found the energy diagram of occupied molecular orbitals are driven down by electron-withdrawing substituents and increase the conductance of p-type molecular junction [30].…”

Section: Introductionmentioning

confidence: 99%

Substituent-mediated quantum interference toward a giant single-molecule conductance variation

Zhou¹,

Chang²,

Chen³

et al. 2021

Nanotechnology

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Quantum interference (QI) in single molecular junctions shows a promising perspective for realizing conceptual nanoelectronics. However, controlling and modulating the QI remains a big challenge. Herein, two-type substituents at different positions of meta-linked benzene, namely electron-donating methoxy (-OMe) and electron-withdrawing nitryl (-NO2), are designed and synthesized to investigate the substituent effects on QI. The calculated transmission coefficients T(E) indicates that -OMe and -NO2 could remove the antiresonance and destructive quantum interference (DQI)-induced transmission dips at position 2. -OMe could raise the antiresonance energy at position 4 while -NO2 groups removes the DQI features. For substituents at position 5, both of them are nonactive for tuning QI. The conductance measurements by scanning tunneling microscopy break junction (STM-BJ) show a good agreement with the theoretical prediction. More than two order of magnitude single-molecule conductance on/off ratio could be achieved at the different positions of -NO2 substituent groups at room temperature. The present work proves chemical substituents can be used for tuning QI features in single molecular junctions, which provides a feasible way toward realization of high-performance molecular devices.

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Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits

Cited by 3 publications

References 50 publications

Computational perspective on recent advances in quantum electronics: from electron quantum optics to nanoelectronic devices and systems

Computational perspective on recent advances in quantum electronics: from electron quantum optics to nanoelectronic devices and systems

Antiaromatic non-alternant heterocyclic compounds as molecular wires

Substituent-mediated quantum interference toward a giant single-molecule conductance variation

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