Single-Molecule and π–π-Stacked Dimer Electron Transport in Carbazole and Folded Bicarbazole Derivatives in Molecular Junctions
The present work provides insight into how the conformations of flexible molecules can impact their single-molecule conductance. Six thiol-substituted carbazole-based molecules are synthesized and characterized. In four, two carbazole groups are joined by a linking group (1,3-propane or <i>meta</i>-xylene) while the remaining two are model monocarbazoles. Using a combination of X-ray photoelectron spectroscopy (XPS), single-molecule conductance measurements, and density functional theory (DFT) calculations, we demonstrate that upon transitioning from a self-assembled monolayer (SAM) to a single-molecule junction, the intermolecular interactions give way to intramolecular interactions. This resulted in the flexible bicarbazole molecular wire switching conductance mechanisms, which occurred primarily via the covalent conjugated aromatic part of the molecule in the SAM to one including conductance via noncovalent π-π interactions in the single-molecule junction.
Authors
- Andrei S. Batsanov (ORCID: https://orcid.org/0000-0002-4912-0981)
- Juan Hurtado-Gallego (ORCID: https://orcid.org/0000-0001-7036-5687)
- Ali Ismael (ORCID: https://orcid.org/0000-0001-7943-3519)
- Martin R. Bryce (ORCID: https://orcid.org/0000-0003-2097-7823)
- Colin J. Lambert (ORCID: https://orcid.org/0000-0003-2332-9610)
- Ross J. Davidson (ORCID: https://orcid.org/0000-0003-3671-4788)
- Nicolás Agraı̈t (ORCID: https://orcid.org/0000-0003-4840-5851)
- Noorah Alwhaibi
- Santiago Martı́n (ORCID: https://orcid.org/0000-0001-9193-3874)
- Pilar Ce�a (ORCID: https://orcid.org/0000-0002-4729-9578)
- Asma Alajmi
- Adel Alrehaili
Institutions
- Prince Sattam Bin Abdulaziz University (SA)
- Durham University (GB)
- Universidad de Zaragoza (ES)
- Lancaster University Ghana (GH)
- Instituto de Física La Plata (AR)
- Instituto de Nanociencia y Materiales de Aragón (ES)
- Islamic University of Madinah (SA)
- Centro di Ricerca in Matematica Pura ed Applicata (IT)
- Universidad Autónoma de Madrid (ES)
- Lancaster University (GB)
- University of Tikrit (IQ)
Publication Details
- Journal
- ACS Omega
- Published
- 2025-10-27
- DOI
- https://doi.org/10.1021/acsomega.5c08254
- Primary Topic
- Molecular Junctions and Nanostructures
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Comunidad de Madrid
- UK Research and Innovation
- Tikrit University
- Ministerio de Ciencia e Innovación
- Gobierno de Aragón
- Islamic University of Madinah
- Horizon 2020 Framework Programme
- European Regional Development Fund
- Agencia Estatal de Investigación