Extreme Anharmonicity and Thermal Contraction of One-Dimensional Wires.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 41144369.
- Also identified by DOI 10.1021/acs.nanolett.5c04282 and PMC identifier 12593410.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening─CuC<sub>2</sub>, TaSe<sub>3</sub>, and AuSe<sub>2</sub>─to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all one-dimensional wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity.