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Electronic and Thermoelectric Properties of Molecular Junctions Incorporating Organometallic Complexes : Implications for Thermoelectric Energy Conversion

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2025

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Santos Almeida, Joseane
González Casal, Sergio
Al Sabea, Hassan
Delmas, Vincent
Guérin, David
Galangau, Olivier
Roisnel, Thierry
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https://doi.org/10.1021/acsanm.5c02362
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Deutsche Forschungsgemeinschaft (DFG): SFB1432

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ACS Applied Nano Materials. ACS Publications. eISSN 2574-0970. Verfügbar unter: doi: 10.1021/acsanm.5c02362

Zusammenfassung

The electronic and thermoelectric properties of molecular junctions formed from iron and ruthenium metal acetylide were studied by using complementary experimental techniques and quantum chemical simulations. We performed physical characterizations of single-molecule and self-assembled monolayer junctions of the same molecules that allowed meaningful comparisons between the Ru and Fe adducts. In the case of the Fe-containing junctions, two distinct oxidation states are present. These junctions exhibit one of the highest Seebeck coefficients (S ∼ 130 μV/K) reported to date for similar systems paired with broad electric conductance distribution and limited thermal conductance. As a result, the experimental thermoelectric figure of merit ZT for Fe-containing junctions reaches up to 0.4 for junctions with a relatively high conductance. This is one of the highest ZT values reported for molecular systems at room temperature.

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530 Physik

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Electrical Conductivity, Electrodes, Gold, Molecules, Thermoelectrics, Self-Assembled Monolayer, Single Molecule, Mechanically Controllable Break Junction, Conductive Atomic Force Microscopy, Scanning Thermal Microscopy, Organometallic Molecular Junction, Electric Conductance, Heat Conductance, Thermoelectric Properties, Seebeck Coefficient, Charge Transport, Density Functional Theory, Green`s Function

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ISO 690SANTOS ALMEIDA, Joseane, Sergio GONZÁLEZ CASAL, Hassan AL SABEA, Valentin BARTH, Gautam MITRA, Vincent DELMAS, David GUÉRIN, Olivier GALANGAU, Tiark TIWARY, Thierry ROISNEL, Vincent DORCET, Lucie NOREL, Colin VAN DYCK, Elke SCHEER, Dominique VUILLAUME, Jérôme CORNIL, Stéphane RIGAUT, Karine COSTUAS, 2025. Electronic and Thermoelectric Properties of Molecular Junctions Incorporating Organometallic Complexes : Implications for Thermoelectric Energy Conversion. In: ACS Applied Nano Materials. ACS Publications. eISSN 2574-0970. Verfügbar unter: doi: 10.1021/acsanm.5c02362
BibTex
@article{SantosAlmeida2025-07-08Elect-73889,
  title={Electronic and Thermoelectric Properties of Molecular Junctions Incorporating Organometallic Complexes : Implications for Thermoelectric Energy Conversion},
  year={2025},
  doi={10.1021/acsanm.5c02362},
  journal={ACS Applied Nano Materials},
  author={Santos Almeida, Joseane and González Casal, Sergio and Al Sabea, Hassan and Barth, Valentin and Mitra, Gautam and Delmas, Vincent and Guérin, David and Galangau, Olivier and Tiwary, Tiark and Roisnel, Thierry and Dorcet, Vincent and Norel, Lucie and Van Dyck, Colin and Scheer, Elke and Vuillaume, Dominique and Cornil, Jérôme and Rigaut, Stéphane and Costuas, Karine}
}
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