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

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.