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Issue 14, 2018
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Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctions

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Abstract

To improve the thermoelectric performance of molecular junctions formed by polyaromatic hydrocarbon (PAH) cores, we present a new strategy for enhancing their Seebeck coefficient by utilizing connectivities with destructive quantum interference combined with heteroatom substitution. Starting from the parent PAH, with a vanishing mid-gap Seebeck coefficient, we demonstrate that the corresponding daughter molecule obtained after heteroatom substitution possesses a non-zero, mid-gap Seebeck coefficient. For the first time, we demonstrate a “bi-thermoelectric” property, where for a given heteroatom and parent PAH, the sign of the mid-gap Seebeck coefficient depends on connectivity and therefore the daughter can exhibit both positive and negative Seebeck coefficients. This bi-thermoelectric property is important for the design of tandem thermoelectric devices, where materials with both positive and negative Seebeck coefficients are utilized to boost the thermovoltage. Simple parameter-free rules for predicting the Seebeck coefficient of such molecules are presented, which form a powerful tool for designing efficient molecular thermoelectric devices.

Graphical abstract: Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctions

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Publication details

The article was received on 17 Jan 2018, accepted on 12 Mar 2018 and first published on 12 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00381E
Citation: Phys. Chem. Chem. Phys., 2018,20, 9630-9637
  • Open access: Creative Commons BY-NC license
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    Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctions

    S. Sangtarash, H. Sadeghi and C. J. Lambert, Phys. Chem. Chem. Phys., 2018, 20, 9630
    DOI: 10.1039/C8CP00381E

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