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

Kurzanzeige
dc.contributor.authorSantos Almeida, Joseane
dc.contributor.authorGonzález Casal, Sergio
dc.contributor.authorAl Sabea, Hassan
dc.contributor.authorBarth, Valentin
dc.contributor.authorMitra, Gautam
dc.contributor.authorDelmas, Vincent
dc.contributor.authorGuérin, David
dc.contributor.authorGalangau, Olivier
dc.contributor.authorTiwary, Tiark
dc.contributor.authorRoisnel, Thierry
dc.contributor.authorDorcet, Vincent
dc.contributor.authorNorel, Lucie
dc.contributor.authorVan Dyck, Colin
dc.contributor.authorScheer, Elke
dc.contributor.authorVuillaume, Dominique
dc.contributor.authorCornil, Jérôme
dc.contributor.authorRigaut, Stéphane
dc.contributor.authorCostuas, Karine
dc.date.accessioned2025-07-10T14:42:07Z
dc.date.available2025-07-10T14:42:07Z
dc.date.issued2025-07-08
dc.description.abstractThe 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.
dc.description.versionpublisheddeu
dc.identifier.doi10.1021/acsanm.5c02362
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/73889
dc.language.isoeng
dc.subjectElectrical Conductivity
dc.subjectElectrodes
dc.subjectGold
dc.subjectMolecules
dc.subjectThermoelectrics
dc.subjectSelf-Assembled Monolayer
dc.subjectSingle Molecule
dc.subjectMechanically Controllable Break Junction
dc.subjectConductive Atomic Force Microscopy
dc.subjectScanning Thermal Microscopy
dc.subjectOrganometallic Molecular Junction
dc.subjectElectric Conductance
dc.subjectHeat Conductance
dc.subjectThermoelectric Properties
dc.subjectSeebeck Coefficient
dc.subjectCharge Transport
dc.subjectDensity Functional Theory
dc.subjectGreen`s Function
dc.subject.ddc530
dc.titleElectronic and Thermoelectric Properties of Molecular Junctions Incorporating Organometallic Complexes : Implications for Thermoelectric Energy Conversioneng
dc.typeJOURNAL_ARTICLE
dspace.entity.typePublication
kops.citation.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}
}
kops.citation.iso690SANTOS 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.5c02362deu
kops.citation.iso690SANTOS 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. Available under: doi: 10.1021/acsanm.5c02362eng
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kops.sourcefieldACS Applied Nano Materials. ACS Publications. eISSN 2574-0970. Verfügbar unter: doi: 10.1021/acsanm.5c02362deu
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