Basic concepts of quantum interference and electron transport in single-molecule electronics

2015 ◽  
Vol 44 (4) ◽  
pp. 875-888 ◽  
Author(s):  
C. J. Lambert
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
Quantum Interference ◽  
Single Molecules ◽  
Theoretical Concepts ◽  
Single Molecule Electronics ◽  
Basic Concepts

This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules.

scholarly journals The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

2018 ◽  
Author(s):  
Marc H. Garner ◽  
Mads Koerstz ◽  
Jan H. Jensen ◽  
Gemma C. Solomon
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
High Throughput Screening ◽  
Quantum Interference ◽  
Chemical Space ◽  
Group 14 ◽  
Conjugated Molecules ◽  
Clear Cut ◽  
Electron Transport Properties ◽  
Silicon And Germanium

The electronic transmission through σ-conjugated molecules can be fully suppressed by destructive quantum interference, which makes them potential candidates for single-molecule insulators. The first molecule with clear suppression of the single-molecule conductance due to σ-interference was recently found in the form of a functionalized bicyclo[2.2.2]octasilane. Here we continue the search for potential single-molecule insulators based on saturated group 14 molecules. Using a high-throughput screening approach, we assess the electron transport properties of the bicyclo[2.2.2]octane class by systematically varying the constituent atoms between carbon, silicon, and germanium, thus exploring the full chemical space of 771 different molecules. The majority of the molecules in the bicyclo[2.2.2]octane class are found to be highly insulating molecules. Though the all-silicon molecule is a clear-cut case of σ-interference, it is not unique within its class and there are many potential molecules that we predict to be more insulating. The finding of this class of quantum interference based single-molecule insulators indicates that a broad range of highly insulating saturated group 14 molecules are likely to exist

scholarly journals Single-molecule electronics: from chemical design to functional devices

2014 ◽  
Vol 43 (21) ◽  
pp. 7378-7411 ◽  
Author(s):  
Lanlan Sun ◽  
Yuri A. Diaz-Fernandez ◽  
Tina A. Gschneidtner ◽  
Fredrik Westerlund ◽  
Samuel Lara-Avila ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electronic Devices ◽  
Single Molecules ◽  
Single Molecule Electronics ◽  
Chemical Design ◽  
Silicon Based

The use of single molecules in electronics represents the next limit of miniaturisation of electronic devices, which would enable to continue the trend of aggressive downscaling of silicon-based electronic devices.

scholarly journals Control of Intramolecular Electron Transport Pathways by Varying Localized Electron Distribution

2021 ◽  
Author(s):  
Dahai Zhou ◽  
Ping Duan ◽  
Yu Zhou ◽  
Chuan Li ◽  
Yaping Wang ◽  
...  
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
Quantum Interference ◽  
Flicker Noise ◽  
Transport Pathway ◽  
Transport Pathways ◽  
Highest Occupied Molecular Orbital ◽  
Before And After ◽  
New Strategy ◽  
Theoretical Simulations

Abstract The control of different electron transport pathways by quantum interference (QI) effects offers a unique opportunity for the modulation of electrical properties in molecular electronic devices and materials. In this work, we propose a chemical way to control the intramolecular electron transport pathways by the localization of the highest occupied molecular orbital (HOMO) distribution. The negative charge injection in para-carbazole by deprotonation exhibited a fourfold suppression of single-molecule conductance, while the conductance is almost the same for meta-carbazole before and after deprotonation. The flicker noise analyses and theoretical simulations revealed the localized distribution of HOMO on the para-carbazole center, leading to the appearance of destructive quantum interference (DQI) effect for the control of electron transport pathway. This strategy of reaction-induced orbital localization offers a new strategy for the control of charge transport through molecular devices and materials.

scholarly journals The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

2018 ◽  
Author(s):  
Marc H. Garner ◽  
Mads Koerstz ◽  
Jan H. Jensen ◽  
Gemma C. Solomon
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
High Throughput Screening ◽  
Quantum Interference ◽  
Chemical Space ◽  
Group 14 ◽  
Conjugated Molecules ◽  
Clear Cut ◽  
Electron Transport Properties ◽  
Silicon And Germanium

The electronic transmission through σ-conjugated molecules can be fully suppressed by destructive quantum interference, which makes them potential candidates for single-molecule insulators. The first molecule with clear suppression of the single-molecule conductance due to σ-interference was recently found in the form of a functionalized bicyclo[2.2.2]octasilane. Here we continue the search for potential single-molecule insulators based on saturated group 14 molecules. Using a high-throughput screening approach, we assess the electron transport properties of the bicyclo[2.2.2]octane class by systematically varying the constituent atoms between carbon, silicon, and germanium, thus exploring the full chemical space of 771 different molecules. The majority of the molecules in the bicyclo[2.2.2]octane class are found to be highly insulating molecules. Though the all-silicon molecule is a clear-cut case of σ-interference, it is not unique within its class and there are many potential molecules that we predict to be more insulating. The finding of this class of quantum interference based single-molecule insulators indicates that a broad range of highly insulating saturated group 14 molecules are likely to exist

Mechanically-Tunable Quantum Interference in Ferrocene-Based Single-Molecule Junctions

2020 ◽  
Author(s):  
María Camarasa-Gómez ◽  
Daniel Hernangómez-Pérez ◽  
Michael S. Inkpen ◽  
Giacomo Lovat ◽  
E-Dean Fung ◽  
...  
Keyword(s):  
Single Molecule ◽  
Quantum Interference ◽  
Degrees Of Freedom ◽  
Building Blocks ◽  
Ferrocene Derivative ◽  
Single Molecule Junctions ◽  
Molecule Junction ◽  
Single Molecule Junction ◽  
The Impact ◽  
D Orbitals

Ferrocenes are ubiquitous organometallic building blocks that comprise a Fe atom sandwiched between two cyclopentadienyl (Cp) rings that rotate freely at room temperature. Of widespread interest in fundamental studies and real-world applications, they have also attracted<br>some interest as functional elements of molecular-scale devices. Here we investigate the impact of<br>the configurational degrees of freedom of a ferrocene derivative on its single-molecule junction<br>conductance. Measurements indicate that the conductance of the ferrocene derivative, which is<br>suppressed by two orders of magnitude as compared to a fully conjugated analog, can be modulated<br>by altering the junction configuration. Ab initio transport calculations show that the low conductance is a consequence of destructive quantum interference effects that arise from the hybridization of metal-based d-orbitals and the ligand-based π-system. By rotating the Cp rings, the hybridization, and thus the quantum interference, can be mechanically controlled, resulting in a conductance modulation that is seen experimentally.<br>

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

2018 ◽  
Author(s):  
Kun Wang ◽  
Andrea Vezzoli ◽  
Iain Grace ◽  
Maeve McLaughlin ◽  
Richard Nichols ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Single Molecule ◽  
Quantum Interference ◽  
Transmission Function ◽  
Scanning Tunneling ◽  
Charge Transfer Complexes ◽  
Tunneling Microscopy ◽  
Quantum Interference Effect ◽  
Single Molecule Junctions ◽  
Charge Transfer Complexation

We have used scanning tunneling microscopy to create and study single molecule junctions with thioether-terminated oligothiophene molecules. We find that the conductance of these junctions increases upon formation of charge transfer complexes of the molecules with tetracyanoethene, and that the extent of the conductance increase is greater the longer is the oligothiophene, i.e. the lower is the conductance of the uncomplexed molecule in the junction. We use non-equilibrium Green's function transport calculations to explore the reasons for this theoretically, and find that new resonances appear in the transmission function, pinned close to the Fermi energy of the contacts, as a consequence of the charge transfer interaction. This is an example of a room temperature quantum interference effect, which in this case boosts junction conductance in contrast to earlier observations of QI that result in diminished conductance.<br>

Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives

Nano Letters ◽  
2012 ◽  
Vol 12 (3) ◽  
pp. 1643-1647 ◽  
Author(s):  
Sriharsha V. Aradhya ◽  
Jeffrey S. Meisner ◽  
Markrete Krikorian ◽  
Seokhoon Ahn ◽  
Radha Parameswaran ◽  
...  
Keyword(s):  
Contact Mechanics ◽  
Single Molecule ◽  
Quantum Interference ◽  
Single Molecule Junctions ◽  
Stilbene Derivatives
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