Extreme anharmonicity and thermal contraction of 1D wires

DOI

<p>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 the 1D wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:fj-20
Related Identifier https://doi.org/10.48550/arXiv.2508.07971
Related Identifier https://doi.org/10.1021/acs.nanolett.5c04282
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:t7-14
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:k45dq-ebf35
Provenance
Creator Cignarella, Chiara; Bastonero, Lorenzo; Monacelli, Lorenzo; Marzari, Nicola
Publisher Materials Cloud
Contributor Cignarella, Chiara; Bastonero, Lorenzo; Monacelli, Lorenzo; Marzari, Nicola
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering