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  4. Even-odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors
 
research article

Even-odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors

Cernevics, Kristians  
•
Pizzochero, Michele  
•
Yazyev, Oleg V.  
August 28, 2020
European Physical Journal Plus

We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized withp-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations indicate that, depending on whether the number of aromatic rings in the functional group is even or odd, the resulting conductance at energies matching the energy levels of the corresponding isolated molecule is either unaffected or reduced by exactly one quantum as compared to the pristine GNR, respectively. Such an even-odd effect is shown to originate from a subtle interplay between the electronic states of the guest molecule that are spatially localized on the binding sites and those of the host nanoribbon. We next generalize our findings by employing more accurate tight-binding Hamiltonians along with density-functional theory calculations and critically discuss the robustness of the observed physical effects against the level of theory adopted. Our work offers a comprehensive understanding of the influence of aromatic molecules bound to the edge of graphene nanoribbons on their electronic transport properties, an issue which is instrumental to the prospective realization of graphene-based chemosensors.

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Type
research article
DOI
10.1140/epjp/s13360-020-00696-y
Web of Science ID

WOS:000566473800002

Author(s)
Cernevics, Kristians  
Pizzochero, Michele  
Yazyev, Oleg V.  
Date Issued

2020-08-28

Published in
European Physical Journal Plus
Volume

135

Issue

8

Start page

681

Subjects

Physics, Multidisciplinary

•

Physics

•

band-gap

Note

This article is licensed under a Creative Commons Attribution 4.0 International License

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
September 20, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/171805
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