Where Should We Look For High Zt Materials: Suggestions From Theory.


The key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

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Fornari, M., Singh, D.J., Mazin, I.I. et al. Where Should We Look For High Zt Materials: Suggestions From Theory.. MRS Online Proceedings Library 626, 35 (2000). https://doi.org/10.1557/PROC-626-Z6.3

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