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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions

Olejnik, Adrian and Dec, Bartłomiej and Goddard, William A., III and Bogdanowicz, Robert (2022) Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions. Journal of Physical Chemistry Letters, 13 (34). pp. 7972-7979. ISSN 1948-7185. doi:10.1021/acs.jpclett.2c01679. https://resolver.caltech.edu/CaltechAUTHORS:20220908-192745392

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Abstract

Mechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current–voltage (I–V) simulations show that hydrogen bonding through electron-donating hydroxyl groups in the aromatic linker facilitates electron transfer, while the electron-withdrawing carboxyl group inhibits electron transfer across the junction. Moreover, slight variations in the geometry of hydrogen bonding lead to significant changes in the alignment of the energy levels and positions of the transmission modes. As a result, we observe the switching of the electron transport mechanism from tunneling to hopping accompanied by a change in the shape of the I–V curves and current magnitudes. These results give important information on the tailoring of the electronic properties of molecular junctions.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpclett.2c01679DOIJournal article
ORCID:
AuthorORCID
Dec, Bartłomiej0000-0001-5103-2000
Goddard, William A., III0000-0003-0097-5716
Bogdanowicz, Robert0000-0002-7543-2620
Additional Information:This work was funded by the Polish Ministry of Science and Higher Education via Diamentowy Grant DI2019 017649. The research leading to these results received funding from the Norway Grants 2014-2021 via the National Centre for Research and Development (NOR/POLNOR/UPTURN/0060/2019). W.A.G. thanks Hong Kong Quantum AI Lab Ltd. in the frame of the InnoHK initiative for support. W.A.G. also thanks NSF (CBET-2005250) for support.
Funders:
Funding AgencyGrant Number
Polish Ministry of Science and Higher EducationDI2019 017649
National Centre for Research and DevelopmentNOR/POLNOR/UPTURN/0060/2019
Hong Kong Quantum AI Lab Ltd. in the frame of the InnoHK initiative for supportUNSPECIFIED
National Science FoundationCBET-2005250
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1536
Issue or Number:34
DOI:10.1021/acs.jpclett.2c01679
Record Number:CaltechAUTHORS:20220908-192745392
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220908-192745392
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:116692
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:07 Sep 2022 22:46
Last Modified:12 Oct 2022 04:05

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