[en] 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.
Disciplines :
Physics Chemistry
Author, co-author :
Hamill, Joseph ✱; Université de Liège - ULiège > Molecular Systems (MolSys)
Ismael, Ali ✱
Al-Jobory, Alaa
Bennett, TroyL.R.
Alshahrani, Maryam
Wang, Xintai
Akers-Douglas, Maxwell
Wilkinson, LukeA.
Robinson, BenjaminJ.
Long, NicholasJ.
Lambert, Colin ✱
Albrecht, Tim ✱
✱ These authors have contributed equally to this work.
Language :
English
Title :
Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules
Publication date :
April 2023
Journal title :
Journal of Physical Chemistry. C, Nanomaterials and interfaces
ISSN :
1932-7447
eISSN :
1932-7455
Publisher :
American Chemical Society (ACS)
Volume :
127
Issue :
15
Pages :
7484–7491
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
QUIET
Funders :
EPSRC - Engineering and Physical Sciences Research Council
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