Theoretical modeling of tunneling barriers in carbon-based molecular electronic junctions

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DOIResolve DOI: http://doi.org/10.1021/jp5128332
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TypeArticle
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
1932-7455
Volume119
Issue21
Pages1128611295
AbstractDensity functional theory (DFT) is applied to three models for carbon-based molecular junctions containing fragments of graphene with covalent edge-bonding to aromatic and aliphatic molecules, with the graphene representing a sp2 hybridized carbon electrode and the molecule representing a molecular layer between two electrodes. The DFT results agree well with experimental work functions and transport barriers, including the electronic coupling between molecular layers and graphitic contacts, and predict the compression of tunnel barriers observed for both ultraviolet photoelectron spectroscopy (UPS) and experimental tunneling currents. The results reveal the strong effect of the dihedral angle between the planes of the graphene electrode and the aromatic molecule and imply that the molecules with the smallest dihedral angle are responsible for the largest local current densities. In addition, the results are consistent with the proposal that the orbitals which mediate tunneling are those with significant electron density in the molecular layer. These conclusions should prove valuable for understanding the relationships between molecular structure and electronic transport as an important step toward rational design of carbon-based molecular electronic devices.
Publication date
PublisherAmerican Chemical Society
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number23001696
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Record identifier8518ba31-e362-42a1-9e60-e323168de949
Record created2017-03-20
Record modified2017-03-23
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