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Full thermoelectric characterization of a single molecule

Gemma, Andrea; Tabatabaei, Fatemeh; Drechsler, Ute; Zulji, Anel; Dekkiche, Hervé; Mosso, Nico; Niehaus, Thomas; Bryce, Martin R.; Merabia, Samy; Gotsmann, Bernd

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Andrea Gemma

Fatemeh Tabatabaei

Ute Drechsler

Anel Zulji

Hervé Dekkiche

Nico Mosso

Thomas Niehaus

Samy Merabia

Bernd Gotsmann


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.


Gemma, A., Tabatabaei, F., Drechsler, U., Zulji, A., Dekkiche, H., Mosso, N., …Gotsmann, B. (2023). Full thermoelectric characterization of a single molecule. Nature Communications, 14(1), Article 3868.

Journal Article Type Article
Acceptance Date Jun 9, 2023
Online Publication Date Jun 30, 2023
Publication Date 2023
Deposit Date Nov 6, 2023
Publicly Available Date Nov 6, 2023
Journal Nature Communications
Publisher Nature Research
Peer Reviewed Peer Reviewed
Volume 14
Issue 1
Article Number 3868
Keywords General Physics and Astronomy; General Biochemistry, Genetics and Molecular Biology; General Chemistry; Multidisciplinary
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