Searching for the Thinnest Metallic Wire
Chiara Cignarella, Davide Campi, Nicola Marzari
Abstract
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 a 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 for 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 characterize vibrational properties to identify stable phases and characterize electronic and dynamical properties. Our search discovers several stable wires; notably, we identify what could be the thinnest possible exfoliable metallic wire, CuC 2, coming a step closer to the ultimate limit in material downscaling.