Michele Pizzochero^1,2,3*, Kristiāns Čerņevičs^1,2*, Gabriela Borin Barin⁴, Shiyong Wang⁴, Pascal Ruffieux⁴, Roman Fasel^4,5, Oleg V. Yazyev^1,2

1 Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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

3 School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, United States

4 Nanotech@Surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (EMPA), CH-8600 Dübendorf, Switzerland

5 Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, CH-3012 Bern, Switzerland

* Corresponding authors emails: mpizzochero@g.harvard.edu, kristians.cernevics@epfl.ch

DOI10.24435/materialscloud:3v-0q [version v1]

Publication date: Dec 03, 2021

How to cite this record

Michele Pizzochero, Kristiāns Čerņevičs, Gabriela Borin Barin, Shiyong Wang, Pascal Ruffieux, Roman Fasel, Oleg V. Yazyev, Quantum electronic transport across ‘bite’ defects in graphene nanoribbons, Materials Cloud Archive 2021.208 (2021), doi: 10.24435/materialscloud:3v-0q.

Description

On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons (GNRs) of controlled topologies and widths. However, whether and to what degree structural disorder occurs in the resulting samples is a crucial issue for prospective applications that remains to be explored. Here, we experimentally visualize ubiquitous missing benzene rings at the edges of 9-atom wide armchair nanoribbons that form upon cleavage of phenyl groups in the precursor molecules. These defects are referred to as ‘bite’ defects. First, we address their density and spatial distribution on the basis of scanning tunnelling microscopy and find that they exhibit a strong tendency to aggregate. Next, we explore their effect on the quantum charge transport from first-principles calculations, revealing that such imperfections substantially disrupt the conduction properties at the band edges. Finally, we generalize our theoretical findings to wider nanoribbons in a systematic manner, hence establishing practical guidelines to minimize the detrimental role of such defects on the charge transport. Overall, our work portrays a detailed picture of ‘bite’ defects in bottom-up armchair GNRs and assesses their effect on the performance of carbon-based nanoelectronic devices.

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Keywords

graphene nanoribbons GNR electronic transport defects SNSF MARVEL CSCS Graphene flagsip core 3 ONR