Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 14, Pages 9630-9637Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp00381e
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Funding
- European Commission (EC) [606728]
- Leverhulme Trust [ECF-2017-186]
- UK EPSRC [EP/M014452/1, EP/N017188/1]
- EPSRC [EP/M014452/1, EP/N017188/1] Funding Source: UKRI
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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.
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