scholarly journals Tuning the contact conductance of anchoring groups in single molecule junctions by molecular design

Nanoscale ◽  
2019 ◽  
Vol 11 (27) ◽  
pp. 12959-12964 ◽  
Author(s):  
Jakub Šebera ◽  
Marcin Lindner ◽  
Jindřich Gasior ◽  
Gábor Mészáros ◽  
Olaf Fuhr ◽  
...  
Keyword(s):  
Single Molecule ◽  
Molecular Design ◽  
Contact Conductance ◽  
Single Molecule Junctions ◽  
Anchoring Groups

Molecular design allows tuning of the contact conductance of anchoring groups in single molecule junctions.

scholarly journals Optical Gating Electron Transport through Nonphotoresponisive Molecular Junctions

2020 ◽  
Author(s):  
Zhikai Zhao ◽  
Chengyang Guo ◽  
Feng Sun ◽  
Tingyin Ning ◽  
Zongliang Li ◽  
...  
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
Molecular Design ◽  
Hot Electrons ◽  
Light Illumination ◽  
Optical Gating ◽  
The Family ◽  
Single Molecule Junctions ◽  
Anchoring Groups ◽  
Hybrid Devices

Abstract The manipulation of electron transport through single-molecule junctions via light illumination is a critical step towards molecular hybrid devices. However, most kinds of molecules are nonphotoresponsive without photo absorption upon a specific light illumination. Here, a strategy for high efficiently gating electron transport through a nonphotoresponsive molecular junction with a general light source is provided by introducing nanogap plasmons and molecular design. It is found the conductance of the triphenylamine-based molecules, a nonphotoresponsive molecule with buried anchoring groups, can be enhanced by two orders of magnitude under a general light illumination, which should be the greatest enhancement in the family of nonphotoresponsive molecules. It is further revealed that the giant conductance modulation originates from the coupling of the buried anchoring groups and plasmon-excited hot electrons. This work would contribute to the understanding of the interaction mechanisms between light and bridged molecules, assisting the development of the molecule-based hybrid optoelectronic devices.

A computational study on a multimode spin conductance switching by coordination isomerization in organometallic single-molecule junctions

2018 ◽  
Vol 20 (30) ◽  
pp. 20280-20286 ◽  
Author(s):  
Yingjie Jiang ◽  
Xiaodong Xu ◽  
Yangyang Hu ◽  
Guiling Zhang ◽  
Zhewen Liang ◽  
...  
Keyword(s):  
Single Molecule ◽  
Molecular Design ◽  
Computational Study ◽  
Conductance Switching ◽  
Single Molecule Junctions ◽  
Conductance States ◽  
Spin Conductance

Single-molecule junctions provide the additional flexibility of tuning the on/off conductance states through molecular design.

scholarly journals Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Saeideh Ramezani Akbarabadi ◽  
Hamid Rahimpour Soleimani ◽  
Maysam Bagheri Tagani
Keyword(s):  
Thermoelectric Properties ◽  
Single Molecule ◽  
Figure Of Merit ◽  
Density Functional ◽  
Side Group ◽  
Thermoelectric Efficiency ◽  
Group Position ◽  
Single Molecule Junctions ◽  
Molecule Junction ◽  
Anchoring Groups

AbstractCharge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position.

scholarly journals Effect of Asymmetric Anchoring Groups on Electronic Transport in Hybrid Metal/Molecule/Graphene Single Molecule Junctions

ChemPhysChem ◽  
2019 ◽  
Vol 20 (14) ◽  
pp. 1830-1836 ◽  
Author(s):  
Chunhui He ◽  
Qian Zhang ◽  
Yinqi Fan ◽  
Cezhou Zhao ◽  
Chun Zhao ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electronic Transport ◽  
Single Molecule Junctions ◽  
Anchoring Groups

scholarly journals Revealing the Role of Anchoring Groups in the Electrical Conduction Through Single-Molecule Junctions

Small ◽  
2010 ◽  
Vol 6 (14) ◽  
pp. 1529-1535 ◽  
Author(s):  
Linda A. Zotti ◽  
Thomas Kirchner ◽  
Juan-Carlos Cuevas ◽  
Fabian Pauly ◽  
Thomas Huhn ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electrical Conduction ◽  
Single Molecule Junctions ◽  
Anchoring Groups

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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