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Engineering transport orbitals in single-molecule junctions
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Daaoub, Abdalghani, Ornago, Luca, Vogel, David, Bastante, Pablo, Sangtarash, Sara, Parmeggiani, Matteo, Kamer, Jerry, Agraït, Nicolás, Mayor, Marcel, van der Zant, Herre and Sadeghi, Hatef (2022) Engineering transport orbitals in single-molecule junctions. The Journal of Physical Chemistry Letters, 13 (39). pp. 9156-9164. doi:10.1021/acs.jpclett.2c01851 ISSN 1948-7185.
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WRAP-Engineering-transport-orbitals-in-single-molecule-junctions-Sadeghi-2022.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (3756Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.jpclett.2c01851
Abstract
Controlling charge transport through molecules is challenging because it requires engineering of the energy of molecular orbitals involved in the transport process. While side groups are central to maintaining solubility in many molecular materials, their role in modulating charge transport through single-molecule junctions has received less attention. Here, using two break-junction techniques and computational modeling, we investigate systematically the effect of electron-donating and -withdrawing side groups on the charge transport through single molecules. By characterizing the conductance and thermopower, we demonstrate that side groups can be used to manipulate energy levels of the transport orbitals. Furthermore, we develop a novel statistical approach to model quantum transport through molecular junctions. The proposed method does not treat the electrodes’ chemical potential as a free parameter and leads to more robust prediction of electrical conductance as confirmed by our experiment. The new method is generic and can be used to predict the conductance of molecules.
| Item Type: | Journal Article | ||||||||||||||||||
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| Subjects: | Q Science > QC Physics T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Molecules, Molecular electronics, Quantum theory, Transport theory | ||||||||||||||||||
| Journal or Publication Title: | The Journal of Physical Chemistry Letters | ||||||||||||||||||
| Publisher: | American Chemical Society | ||||||||||||||||||
| ISSN: | 1948-7185 | ||||||||||||||||||
| Official Date: | 6 October 2022 | ||||||||||||||||||
| Dates: |
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| Volume: | 13 | ||||||||||||||||||
| Number: | 39 | ||||||||||||||||||
| Page Range: | pp. 9156-9164 | ||||||||||||||||||
| DOI: | 10.1021/acs.jpclett.2c01851 | ||||||||||||||||||
| Status: | Peer Reviewed | ||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
| Date of first compliant deposit: | 25 October 2022 | ||||||||||||||||||
| Date of first compliant Open Access: | 27 October 2022 | ||||||||||||||||||
| RIOXX Funder/Project Grant: |
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