Anharmonicity and thermodynamics of novel exfoliable one-dimensional wires

Ultrathin nanowires have received increasing attention over the last decade due to their enormous potential in next-generation downscaled electronics. Among them, exfoliable wires from weakly-bonded three-dimensional materials have been recently investigated as a natural source of atomic wires. In this work, we exploit the capabilities of the stochastic self-consistent harmonic approximation (SSCHA) to gain insight into the thermodynamic and anharmonic behaviors of this novel class of materials. We investigate three wires among the portfolio of exfoliable metallic 1D identified in our previous work [1]: CuC$_2$, TaSe$_3$, and AuSe$_2$, analyzing their thermal stability, linear thermal expansion, and anharmonic heat capacity. Notably, our work unveils common exotic features among all the 1D wires: large negative thermal expansion and strong anharmonicity.

[1] Cignarella C., Campi D., Marzari N., ACS Nano 18 (2024)