Plasmonic high-entropy carbides

Arrigo Calzolari (), Corey Oses, Cormac Toher, Marco Esters, Xiomara Campilongo, Sergei P. Stepanoff, Douglas E. Wolfe and Stefano Curtarolo ()
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Arrigo Calzolari: CNR-NANO Research Center S3
Corey Oses: Duke University
Cormac Toher: Duke University
Marco Esters: Duke University
Xiomara Campilongo: Duke University
Sergei P. Stepanoff: The Pennsylvania State University
Douglas E. Wolfe: The Pennsylvania State University
Stefano Curtarolo: Duke University

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract Discovering multifunctional materials with tunable plasmonic properties, capable of surviving harsh environments is critical for advanced optical and telecommunication applications. We chose high-entropy transition-metal carbides because of their exceptional thermal, chemical stability, and mechanical properties. By integrating computational thermodynamic disorder modeling and time-dependent density functional theory characterization, we discovered a crossover energy in the infrared and visible range, corresponding to a metal-to-dielectric transition, exploitable for plasmonics. It was also found that the optical response of high-entropy carbides can be largely tuned from the near-IR to visible when changing the transition metal components and their concentration. By monitoring the electronic structures, we suggest rules for optimizing optical properties and designing tailored high-entropy ceramics. Experiments performed on the archetype carbide HfTa4C5 yielded plasmonic properties from room temperature to 1500K. Here we propose plasmonic transition-metal high-entropy carbides as a class of multifunctional materials. Their combination of plasmonic activity, high-hardness, and extraordinary thermal stability will result in yet unexplored applications.

Date: 2022
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DOI: 10.1038/s41467-022-33497-1

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