Controlling the Thermoelectric Properties of Thiophene-Derived Single-Molecule Junctions

2014 ◽  
Vol 26 (24) ◽  
pp. 7229-7235 ◽  
Author(s):  
William B. Chang ◽  
Cheng-Kang Mai ◽  
Michele Kotiuga ◽  
Jeffrey B. Neaton ◽  
Guillermo C. Bazan ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

scholarly journals Thermoelectric Properties of 2,7-Dipyridylfluorene Derivatives in Single-Molecule Junctions

2018 ◽  
Vol 122 (48) ◽  
pp. 27198-27204 ◽  
Author(s):  
Gilles Yzambart ◽  
Laura Rincón-García ◽  
Alaa A. Al-Jobory ◽  
Ali K. Ismael ◽  
Gabino Rubio-Bollinger ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

Does Seebeck Coefficient of Single Molecule Junctions Depend on the Junction Configuration?

2021 ◽  
Author(s):  
František Vavrek ◽  
Olena Butsyk ◽  
Viliam Kolivoska ◽  
Stepanka Lachmanova ◽  
Táňa Sebechlebská ◽  
...  
Keyword(s):  
Seebeck Coefficient ◽  
Experimental Method ◽  
Simultaneous Determination ◽  
Thermoelectric Properties ◽  
Single Molecule ◽  
Single Molecule Level ◽  
Single Molecule Junctions

New experimental method for simultaneous determination of electric and thermoelectric properties of metal‒molecule‒metal junctions at the single molecule level have been developed to test the effect of the junction configuration...

scholarly journals Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives

Nanoscale ◽  
2020 ◽  
Vol 12 (28) ◽  
pp. 15150-15156
Author(s):  
Hang Chen ◽  
Sara Sangtarash ◽  
Guopeng Li ◽  
Markus Gantenbein ◽  
Wenqiang Cao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Single Molecule ◽  
Phenylene Ethynylene ◽  
Single Molecule Junctions

Seebeck coefficient measurements provide unique insights into the electronic structure of single-molecule junctions.

scholarly journals A New Approach to Materials Discovery for Electronic and Thermoelectric Properties of Single-Molecule Junctions

Nano Letters ◽  
2016 ◽  
Vol 16 (2) ◽  
pp. 1308-1316 ◽  
Author(s):  
David Zsolt Manrique ◽  
Qusiy Al-Galiby ◽  
Wenjing Hong ◽  
Colin J. Lambert
Keyword(s):  
Thermoelectric Properties ◽  
Single Molecule ◽  
New Approach ◽  
Single Molecule Junctions

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.

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

scholarly journals Correction: Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

Nanoscale ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 4685-4686
Author(s):  
Hervé Dekkiche ◽  
Andrea Gemma ◽  
Fatemeh Tabatabaei ◽  
Andrei S. Batsanov ◽  
Thomas Niehaus ◽  
...  
Keyword(s):  
Single Molecule ◽  
Single Molecule Junctions ◽  
Electronic Conductance

Correction for ‘Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives’ by Hervé Dekkiche et al., Nanoscale, 2020, 12, 18908–18917, DOI: 10.1039/D0NR04413J.

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