https://doi.org/10.1140/epjp/s13360-023-03910-9
Regular Article
DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices
1
Laboratoire d’Etudes Physique des Matériaux, Université des Sciences et de Technologies USTO-MB, El M’Naouar, Oran, Algérie
2
Département des Sciences de la Matière, Faculté des Sciences et Technologie, Université de Tissemsilt, 38000, Tissemsilt, Algérie
3
Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria
4
Department of Physics, Faculty of Exact Sciences and Informatics (FSEI), Hassiba Benbouali University of Chlef (UHBC), 02000, Chlef, Algeria
Received:
2
August
2022
Accepted:
17
March
2023
Published online:
2
April
2023
Herein, an ab initio study was conducted to investigate the properties of CoZrSb1−xBix half-Heusler alloys and their (CoZrSb)n/(CoZrBi)n superlattices. The structural stability revealed that the α-phase minimized the total energy and was introduced as the ground-state structure for all studied materials. The chemical and dynamic stability of these materials was investigated. In addition, the elastic constants showed that the mechanical stability criteria were satisfied, confirming that materials were mechanically stable. From the electronic structures, the bandgap at the Fermi level confirmed the semiconductor behavior of all materials. The thermal transport properties were analyzed using Slack’s model and the BoltzTraP package. The obtained lattice and electronic thermal conductivity results suggest that these materials can be used as promising materials for thermoelectric devices owing to their low thermal conductivity.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
