Chiara Cignarella^1,2*, Davide Campi^3*, Nicola Marzari^1,2,4*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL), CH - 1015 Lasuanne, Vaud, Switzerland

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

3 Università degli studi di Milano Bicocca, Piazza dell'Ateneo Nuovo 1, 20126 Milano, Italy

4 Laboratory for Materials Simulations, Paul Scherrer Institut (PSI), 5232 Villigen, Switzerland

* Corresponding authors emails: chiara.cignarella@epfl.ch, davide.campi@unimib.it, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:9a-p9 [version v1]

Publication date: Jan 30, 2024

How to cite this record

Chiara Cignarella, Davide Campi, Nicola Marzari, Searching for the thinnest metallic wire, Materials Cloud Archive 2024.19 (2024), https://doi.org/10.24435/materialscloud:9a-p9

Description

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation applications. Exfoliable bulk materials could naturally provide a source for one-dimensional wires with well defined structure and electronics. Here, we explore a database of one-dimensional materials that could be exfoliated from experimentally known three-dimensional Van-der-Waals compounds, searching metallic wires that are resilient to Peierls distortions and could act as vias or interconnects for future downscaled electronic devices. As the one-dimensional nature makes these wires particularly susceptible to dynamical instabilities, we carefully characterise vibrational properties to identify stable phases and characterize electronic and dynamical properties. Our search identifies several novel and stable wires; notably, we identify what could be the thinnest possible exfoliable metallic wire, CuC₂, coming a step closer to the ultimate limit in materials downscaling.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:0eb6cc07ac37fb62194d3f007d6c639f	5.5 KiB	Explanation of the records
thinnest-metallic-wire.zip MD5md5:f81546839941f8e44957011563f6d7fe	20.8 MiB	Record data folder in .zip format

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External references

Keywords

One-dimensional materials Exfoliable atomic chains DFT Peierls instability EPFL SNSF MARVEL/DD3