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Thermoelectric Properties of 2,7-Dipyridylfluorene Derivatives in Single-Molecule Junctions

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<mark>Journal publication date</mark>6/12/2018
<mark>Journal</mark>Journal of Physical Chemistry C
Issue number48
Number of pages7
Pages (from-to)27198-27204
Publication StatusPublished
Early online date21/11/18
<mark>Original language</mark>English


A series of 2,7-dipyridylfluorene derivatives have been synthesized with different substituents (2H, 2Me, 2OMe, 2CF3, and O) at the C(9) position. Experimental measurements on gold|single-molecule|gold junctions, using a modified scanning tunneling microscope-break-junction technique, show that the C(9) substituent has little effect on the conductance, although there is a more significant influence on the thermopower, with the Seebeck coefficient varying by a factor of 1.65 within the series. The combined experimental and computational study, using density functional theory calculations, provides insights into the interplay of conductance and thermopower in single-molecule junctions and is a guide for new strategies for thermopower modulation in single-molecule junctions.