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Heusler compounds with semiconducting properties represent an important class of functional materials. Usually, research on these systems is guided by simple electron counting rules, such as the Slater-Pauling principle.} Here, we report on the discovery of Heusler-type semiconductors, significantly deviating from the Slater-Pauling rule. We theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys, where self-substitution leads to a band gap opening.} This unexpected} trend is confirmed experimentally by thermoelectric transport measurements on a multitude of samples with up to 20,% substitution of Fe and V atoms. The band gap opening leads to an exceptionally large Seebeck coefficient in p-type thermoelectrics, previously limited by bipolar conduction and low density-of-states effective mass. } Consequently, our work presents a paradigm to tune the band gap of Heusler compounds by self-substitution and introduces a hitherto unexplored class of semiconductors with exceptional thermoelectric properties, offering significant potential for advancements in energy science and sustainable energy technologies.

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• Creative Commons BY Attribution 4.0 International
  

Keyword: thermoelectric

Date published: 2024-09-20

Publisher: American Physical Society (APS)

Journal:

• PRX Energy (ISSN: 27685608) vol. 3 issue. 3 033006

Funding:

• Japan Science and Technology Agency JPMJMI19A1

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1103/prxenergy.3.033006

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Updated at: 2024-10-07 14:41:32 +0900

Published on MDR: 2024-10-07 14:41:32 +0900