Cignarella Chiara, Campi Davide, Marzari Nicola
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
Università degli studi di Milano Bicocca, Piazza dell'Ateneo Nuovo 1, 20126 Milano, Italy.
ACS Nano. 2024 Jun 25;18(25):16101-16112. doi: 10.1021/acsnano.3c12802. Epub 2024 Jun 7.
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, coming a step closer to the ultimate limit in material downscaling.
在过去几十年中,一维材料备受关注:从碳纳米管到超薄纳米线再到少原子原子链,这些材料都能展现出独特的电子特性以及在下一代应用中的巨大潜力。可剥离的块状材料自然可为具有明确结构和电子特性的一维导线提供来源。在此,我们探索了一个由可从实验已知的三维范德华化合物中剥离出来的一维材料组成的数据库,寻找对派尔斯畸变具有抗性且可作为未来缩小尺寸电子器件的通孔或互连的金属导线。由于一维特性使这些导线特别容易受到动态不稳定性的影响,我们仔细表征了振动特性以识别稳定相,并对电子和动态特性进行了表征。我们的搜索发现了几种稳定的导线;值得注意的是,我们确定了可能是最细的可剥离金属导线CuC,这朝着材料缩小尺寸的最终极限又迈进了一步。