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Bridging Computation and Experiment: Applying Computational Methods to Experimental Insights for Improved Property Estimation of Dy-Doped Cobalt Antimonide

Year: 2025

Type: article

Abstract: Skutterudite cobalt antimonide contains cages which can be filled upon doping, scattering phonons through “rattler” mechanisms. Calculations on Dy(III) as a rattler show promising n-type behaviour in DyCo8Sb24. In-house experiments report nominal concentration Dy0.9Co8Sb24 as the best performing composition, though Dy-rich secondary phases are identified in the samples. Modelled electronic properties are used to estimate carrier concentration, providing a direct comparison to experimental methods. This combined approach refines property prediction and offers insight into optimising Dy-doped cobalt antimonide for thermoelectric applications.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.15554764

Authors: Guillemot, Sophie K., Flitcroft, Joe, Suwardi, Ady, Kaltsoyannis, Nikolas, Skelton, Jonathan M.

Institutions: Agency for Science, Technology and Research, University of Manchester, Institute of Materials Research and Engineering, Chinese University of Hong Kong

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6949567490

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