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Issue 28, 2020
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Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives

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Abstract

Seebeck coefficient measurements provide unique insights into the electronic structure of single-molecule junctions, which underpins their charge and heat transport properties. Since the Seebeck coefficient depends on the slope of the transmission function at the Fermi energy (EF), the sign of the thermoelectric voltage will be determined by the location of the molecular orbital levels relative to EF. Here we investigate thermoelectricity in molecular junctions formed from a series of oligophenylene-ethynylene (OPE) derivatives with biphenylene, naphthalene and anthracene cores and pyridyl or methylthio end-groups. Single-molecule conductance and thermoelectric voltage data were obtained using a home-built scanning tunneling microscope break junction technique. The results show that all the OPE derivatives studied here are dominated by the lowest unoccupied molecular orbital level. The Seebeck coefficients for these molecules follow the same trend as the energy derivatives of their corresponding transmission spectra around the Fermi level. The molecule terminated with pyridyl units has the largest Seebeck coefficient corresponding to the highest slope of the transmission function at EF. Density-functional-theory-based quantum transport calculations support the experimental results.

Graphical abstract: Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives

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Supplementary files

Article information


Submitted
27 Apr 2020
Accepted
19 Jun 2020
First published
13 Jul 2020

This article is Open Access

Nanoscale, 2020,12, 15150-15156
Article type
Paper

Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives

H. Chen, S. Sangtarash, G. Li, M. Gantenbein, W. Cao, A. Alqorashi, J. Liu, C. Zhang, Y. Zhang, L. Chen, Y. Chen, G. Olsen, H. Sadeghi, M. R. Bryce, C. J. Lambert and W. Hong, Nanoscale, 2020, 12, 15150
DOI: 10.1039/D0NR03303K

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