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On the quest for efficient thermoelectrics, semiconducting behavior is atargeted property. Yet, this is often difficult to achieve due to the complexinterplay between electronic structure, temperature, and disorder. We find thisto be the case for the thermoelectric clathrate Ba$_8$Al$_{16}$Si$_{30}$:Although this material exhibits a band gap in its groundstate, atemperature-driven partial order-disorder transition leads to its effectiveclosing. This finding is enabled by a novel approach to calculate thetemperature-dependent effective band structure of alloys. Our method fullyaccounts for the effects of short-range order and can be applied to complexalloys with many atoms in the primitive cell, without relying on effectivemedium approximations.

Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates