Interference enhanced thermoelectricity in quinoid type structures

The Journal of Chemical Physics
Mikkel StrangeGemma C Solomon

Abstract

Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelectric response of a series of molecules featuring a quinoid core using density functional theory, as well as a semi-empirical interacting model Hamiltonian describing the π-system of the molecule which we treat in the GW approximation. Molecules with a quinoid type structure are shown to have two distinct destructive QI features close to the frontier orbital energies. These manifest themselves as two dips in the transmission, that remain separated, even when either electron donating or withdrawing side groups are added. We find that the position of the dips in the transmission and the frontier molecular levels can be chemically controlled by varying the electron donating or withdrawing character of the side groups as well as the conjugation length inside the molecule. This feature results in a very high thermoelectric power factor S(2)G and figure of merit ZT, where S is the Seebeck coefficient, making quinoid type molecules potential candidates for efficient thermoelectric devices.

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Citations

Jan 2, 2016·The Journal of Physical Chemistry Letters·Daijiro NozakiGianaurelio Cuniberti
Jun 10, 2016·Chemical Society Reviews·Laura Rincón-GarcíaNicolás Agraït
Dec 24, 2019·Physical Chemistry Chemical Physics : PCCP·Andrea Droghetti, Ivan Rungger
Jan 23, 2021·The Journal of Chemical Physics·Guy Cohen, Michael Galperin
Apr 20, 2021·Physical Chemistry Chemical Physics : PCCP·Timothy C SiuTimothy A Su
Jan 11, 2017·Journal of the American Chemical Society·Marius BürkleYoshihiro Asai

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