Full thermoelectric characterization of a single molecule

Andrea Gemma, Fatemeh Tabatabaei, Ute Drechsler, Anel Zulji, Hervé Dekkiche, Nico Mosso, Thomas Niehaus, Martin R. Bryce, Samy Merabia and Bernd Gotsmann ()
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Andrea Gemma: IBM Research Europe – Zurich
Fatemeh Tabatabaei: Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière
Ute Drechsler: IBM Research Europe – Zurich
Anel Zulji: IBM Research Europe – Zurich
Hervé Dekkiche: Durham University
Nico Mosso: IBM Research Europe – Zurich
Thomas Niehaus: Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière
Martin R. Bryce: Durham University
Samy Merabia: Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière
Bernd Gotsmann: IBM Research Europe – Zurich

Nature Communications, 2023, vol. 14, issue 1, 1-6

Abstract: Abstract Molecules are predicted to be chemically tunable towards high thermoelectric efficiencies and they could outperform existing materials in the field of energy conversion. However, their capabilities at the more technologically relevant temperature of 300 K are yet to be demonstrated. A possible reason could be the lack of a comprehensive technique able to measure the thermal and (thermo)electrical properties, including the role of phonon conduction. Here, by combining the break junction technique with a suspended heat-flux sensor, we measured the total thermal and electrical conductance of a single molecule, at room temperature, together with its Seebeck coefficient. We used this method to extract the figure of merit zT of a tailor-made oligo(phenyleneethynylene)-9,10-anthracenyl molecule with dihydrobenzo[b]thiophene anchoring groups (DHBT-OPE3-An), bridged between gold electrodes. The result is in excellent agreement with predictions from density functional theory and molecular dynamics. This work represents the first measurement, within the same setup, of experimental zT of a single molecule at room temperature and opens new opportunities for the screening of several possible molecules in the light of future thermoelectric applications. The protocol is verified using SAc-OPE3, for which individual measurements for its transport properties exist in the literature.

Date: 2023
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DOI: 10.1038/s41467-023-39368-7

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