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How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport

Yan, Shen ; Luan, Yuxuan ; Xu, Hailiang LU ; Fan, Hao LU ; Martin, León ; Gupta, Arvind Kumar LU ; Linke, Heiner LU orcid ; Meyhofer, Edgar ; Reddy, Pramod and Pauly, Fabian , et al. (2024) In Nanoscale 16(29). p.13905-13914
Abstract

Quantum interference (QI) can strongly affect electric and thermoelectric properties of molecular junctions (MJs). So far, however, a limited number of experimental studies have explored the influence of QI on thermoelectric transport in MJs. To address this open point, we synthesized derivatives of meta-OPE3 with an electron-withdrawing nitro (-NO2) substituent or an electron-donating N,N-dimethyl amine (-NMe2) substituent, attached at two different positions of the central phenylene ring, and systematically studied the electrical conductance and thermopower of the corresponding gold-molecule-gold junctions. We show that (i) the electrical conductance of MJs depends weakly on the polarity of the substituents but... (More)

Quantum interference (QI) can strongly affect electric and thermoelectric properties of molecular junctions (MJs). So far, however, a limited number of experimental studies have explored the influence of QI on thermoelectric transport in MJs. To address this open point, we synthesized derivatives of meta-OPE3 with an electron-withdrawing nitro (-NO2) substituent or an electron-donating N,N-dimethyl amine (-NMe2) substituent, attached at two different positions of the central phenylene ring, and systematically studied the electrical conductance and thermopower of the corresponding gold-molecule-gold junctions. We show that (i) the electrical conductance of MJs depends weakly on the polarity of the substituents but strongly on the substitution position and (ii) MJs with the N,N-dimethyl amine group feature a higher thermopower than MJs with the nitro group. We also present calculations based on first principles, which explain these trends and show that the transport properties are highly sensitive to microscopic details in junctions, exhibiting destructive QI features.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Nanoscale
volume
16
issue
29
pages
10 pages
publisher
Royal Society of Chemistry
external identifiers
  • scopus:85198066833
  • pmid:38973506
ISSN
2040-3364
DOI
10.1039/d4nr02188f
language
English
LU publication?
yes
id
5c5c2a30-ea05-4a6b-b15a-0a2b521f23eb
date added to LUP
2024-10-14 15:08:33
date last changed
2025-06-10 10:44:31
@article{5c5c2a30-ea05-4a6b-b15a-0a2b521f23eb,
  abstract     = {{<p>Quantum interference (QI) can strongly affect electric and thermoelectric properties of molecular junctions (MJs). So far, however, a limited number of experimental studies have explored the influence of QI on thermoelectric transport in MJs. To address this open point, we synthesized derivatives of meta-OPE3 with an electron-withdrawing nitro (-NO<sub>2</sub>) substituent or an electron-donating N,N-dimethyl amine (-NMe<sub>2</sub>) substituent, attached at two different positions of the central phenylene ring, and systematically studied the electrical conductance and thermopower of the corresponding gold-molecule-gold junctions. We show that (i) the electrical conductance of MJs depends weakly on the polarity of the substituents but strongly on the substitution position and (ii) MJs with the N,N-dimethyl amine group feature a higher thermopower than MJs with the nitro group. We also present calculations based on first principles, which explain these trends and show that the transport properties are highly sensitive to microscopic details in junctions, exhibiting destructive QI features.</p>}},
  author       = {{Yan, Shen and Luan, Yuxuan and Xu, Hailiang and Fan, Hao and Martin, León and Gupta, Arvind Kumar and Linke, Heiner and Meyhofer, Edgar and Reddy, Pramod and Pauly, Fabian and Wärnmark, Kenneth}},
  issn         = {{2040-3364}},
  language     = {{eng}},
  number       = {{29}},
  pages        = {{13905--13914}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Nanoscale}},
  title        = {{How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport}},
  url          = {{http://dx.doi.org/10.1039/d4nr02188f}},
  doi          = {{10.1039/d4nr02188f}},
  volume       = {{16}},
  year         = {{2024}},
}