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.

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 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

Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching

2015 ◽  
Vol 17 (7) ◽  
pp. 5386-5392 ◽  
Author(s):  
Alberto Torres ◽  
Renato B. Pontes ◽  
Antônio J. R. da Silva ◽  
Adalberto Fazzio
Keyword(s):  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Single Molecule ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Heat Conductance ◽  
Molecule Junction ◽  
Electronic Heat ◽  
Single Molecule Junction ◽  
Mechanical Stretching

We theoretically investigate, as a function of the stretching, the behaviour of the Seebeck coefficient, the electronic heat conductance and the figure of merit of a molecule-based junction composed of a benzene-1,4-dithiolate (BDT) molecule coupled to Au(111) surfaces at room temperature.

Quantum Interference Enhanced Thermoelectricity in Ferrocene Based Molecular Junctions

2019 ◽  
Vol 19 (11) ◽  
pp. 7452-7455
Author(s):  
Ashkan Vakilipour Takaloo ◽  
Hatef Sadeghi
Keyword(s):  
Seebeck Coefficient ◽  
Single Molecule ◽  
Power Factor ◽  
Quantum Interference ◽  
Room Temperature ◽  
Thermoelectric Power Factor ◽  
Molecular Scale ◽  
Single Molecule Junctions ◽  
Path Structure ◽  
Single Path

Recent experimental indications of room-temperature quantum interference in the sub-nanometer single molecules suggest that such effects could be utilized to engineer thermoelectric properties of organic single molecule junctions. In this paper, we show that the thermoelectric power factor is significantly enhanced in double path ferrocene cycles compared to the single path counterpart. Due to quantum interference in the double path structure, the Seebeck coefficient is significantly enhanced while the conductance is less affected compared to single path structure. The power factor of the ferrocene cycles are 1–2 orders of magnitude higher than the best organic material reported today. This opens new avenues for future molecular scale organometallic thermoelectricity.

scholarly journals Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

2020 ◽  
Vol 56 (1) ◽  
pp. 305-312
Author(s):  
M. A. Gharavi ◽  
R. Armiento ◽  
B. Alling ◽  
P. Eklund
Keyword(s):  
Electronic Structure ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Solid Solutions ◽  
Rock Salt ◽  
Density Functional ◽  
Configurational Entropy ◽  
Mean Field Approximation ◽  
Random Structure ◽  
High Seebeck Coefficient

Abstract Rock-salt scandium nitride has gained interest due to its thermoelectric properties including a relatively high Seebeck coefficient. This motivates research for other semiconductor materials that exhibit similar electronic structure features as ScN. Using density functional theory calculations, we have studied disordered solid solutions of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N using the special quasi-random structure model. The results show that within a mean-field approximation for the configurational entropy, the order–disorder phase transformation between the monoclinic LiUN2 prototype structure and the rock-salt cubic random alloy of these mentioned solid solutions occur at 740 K and 1005 K for (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N, respectively. The density-of-states for the two ternary compounds is also calculated and predicts semiconducting behavior with band gaps of 0.75 eV for (Zr0.5, Mg0.5)N and 0.92 eV for (Hf0.5, Mg0.5)N. The thermoelectric properties of both compounds are also predicted. We find that in the range of a moderate change in the Fermi level, a high Seebeck coefficient value at room temperature can be achieved.

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 Probing the local environment of a single OPE3 molecule using inelastic tunneling electron spectroscopy

2015 ◽  
Vol 6 ◽  
pp. 2477-2484 ◽  
Author(s):  
Riccardo Frisenda ◽  
Mickael L Perrin ◽  
Herre S J van der Zant
Keyword(s):  
Single Molecule ◽  
Electron Tunneling ◽  
Local Environment ◽  
Inelastic Electron ◽  
Phenylene Ethynylene ◽  
Electrode Separation ◽  
Quantum Chemistry Calculations ◽  
Single Molecule Junctions ◽  
Inelastic Electron Tunneling ◽  
Electron Tunneling Spectroscopy

We study single-molecule oligo(phenylene ethynylene)dithiol junctions by means of inelastic electron tunneling spectroscopy (IETS). The molecule is contacted with gold nano-electrodes formed with the mechanically controllable break junction technique. We record the IETS spectrum of the molecule from direct current measurements, both as a function of time and electrode separation. We find that for fixed electrode separation the molecule switches between various configurations, which are characterized by different IETS spectra. Similar variations in the IETS signal are observed during atomic rearrangements upon stretching of the molecular junction. Using quantum chemistry calculations, we identity some of the vibrational modes which constitute a chemical fingerprint of the molecule. In addition, changes can be attributed to rearrangements of the local molecular environment, in particular at the molecule–electrode interface. This study shows the importance of taking into account the interaction with the electrodes when describing inelastic contributions to transport through single-molecule junctions.

scholarly journals Connectivity dependent thermopower of bridged biphenyl molecules in single-molecule junctions

Nanoscale ◽  
2020 ◽  
Vol 12 (27) ◽  
pp. 14682-14688 ◽  
Author(s):  
Iain M. Grace ◽  
Gunnar Olsen ◽  
Juan Hurtado-Gallego ◽  
Laura Rincón-García ◽  
Gabino Rubio-Bollinger ◽  
...  
Keyword(s):  
Seebeck Coefficient ◽  
Single Molecule ◽  
Scanning Tunneling Microscope ◽  
Electrical Conductance ◽  
Scanning Tunneling ◽  
Break Junction ◽  
Tunneling Microscope ◽  
Single Molecule Junctions

We report measurements on gold|single-molecule|gold junctions, using a modified scanning tunneling microscope-break junction (STM-BJ) technique, of the Seebeck coefficient and electrical conductance of a series of bridged biphenyl molecules.

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.

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