Quantum interference and contact effects in the thermoelectric performance of anthracene-based molecules
Author(s)
Type
Journal Article
Abstract
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study the effect of different anchor groups, as well as quantum interference, on the electric conductance and the thermopower of gold/single-molecule/gold junctions and generally find good agreement between theory and experiments. All molecular junctions display transport characteristics consistent with coherent transport and a Fermi alignment approximately in the middle of the highest occupied molecular orbital/lowest unoccupied molecular orbital gap. Single-molecule results are in agreement with previously reported thin-film data, further supporting the notion that molecular design considerations may be translated from the single- to many-molecule devices. For combinations of anchor groups where one binds significantly more strongly to the electrodes than the other, the stronger anchor group appears to dominate the thermoelectric behavior of the molecular junction. For other combinations, the choice of electrode material can determine the sign and magnitude of the thermopower. This finding has important implications for the design of thermoelectric generator devices, where both n- and p-type conductors are required for thermoelectric current generation.
Date Issued
2023-04-20
Date Acceptance
2023-03-30
Citation
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2023, 127 (15), pp.7484-7491
ISSN
1932-7447
Publisher
American Chemical Society
Start Page
7484
End Page
7491
Journal / Book Title
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Volume
127
Issue
15
Copyright Statement
Copyright © 2023 The Authors. Published by American Chemical Society. This publication is licensed under
CC-BY 4.0.
CC-BY 4.0.
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000972228100001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
Chemistry
Chemistry, Physical
CONDUCTANCE
LENGTH DEPENDENCE
Materials Science
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
Physical Sciences
Science & Technology
Science & Technology - Other Topics
Technology
THERMOPOWER
Publication Status
Published
Date Publish Online
2023-04-10