Kristiāns Čerņevičs^1,2*, Michele Pizzochero^1,2*, Oleg V. Yazyev^1,2*

1 Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015, Lausanne, Switzerland

2 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015, Lausanne, Switzerland

* Corresponding authors emails: kristians.cernevic@epfl.ch, mpizzochero@g.harvard.edu, oleg.yazyev@epfl.ch

DOI10.24435/materialscloud:sx-ce [version v1]

Publication date: Nov 02, 2020

How to cite this record

Kristiāns Čerņevičs, Michele Pizzochero, Oleg V. Yazyev, Even–odd conductance effect in graphene nanoribbons induced by edge functionalization with aromatic molecules: basis for novel chemosensors, Materials Cloud Archive 2020.136 (2020), https://doi.org/10.24435/materialscloud:sx-ce

Description

We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-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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Data.zip MD5md5:4c365a249e97c408d8d2910e1557ae67	9.3 MiB	TB and DFT data
README.txt MD5md5:fbca06e466e149ed9488edd5a55936f5	1.4 KiB	README

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Keywords

GNR Graphene Nanoribbon Electronic transport Sensor SNSF MARVEL CSCS