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

Adrian Olejnik; Bartłomiej Dec; William A. Goddard III; Robert Bogdanowicz

doi:10.1021/acs.jpclett.2c01679

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

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.

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Authors (4)

Adrian Olejnik mgr inż.
Bartłomiej Dec dr inż.
William A. Goddard III prof
- California institute of Technology
Robert Bogdanowicz dr hab. inż.

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DOI:: Digital Object Identifier (open in new tab) 10.1021/acs.jpclett.2c01679
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Keywords

ELECTRICAL ENERGY,ELECTRODES,MATHEMATICAL METHODS,MOLECULES,NONCOVALENT INTERACTIONS

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Category:

Articles

Type:

artykuły w czasopismach

Published in:

Journal of Physical Chemistry Letters no. 13, pages 7972 - 7979,
ISSN: 1948-7185

Language:

English

Publication year:

2022

Bibliographic description:

Olejnik A., Dec B., Goddard III W. A., Bogdanowicz R.: Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions// Journal of Physical Chemistry Letters -Vol. 13, (2022), s.7972-7979

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