https://doi.org/10.1140/epjp/s13360-023-04592-z
Regular Article
Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi
1
College of Electronic and Information Engineering, Anshun University, 561000, Anshun, People’s Republic of China
2
College of Big Data and Information Engineering, Institute of Advanced Optoelectronic Materials and Technology, Guizhou University, 550025, Guiyang, People’s Republic of China
a
shaobochen@yeah.net
b
yanwanjun7817@163.com
Received:
3
July
2023
Accepted:
12
October
2023
Published online:
1
November
2023
In this study, the electronic energy band, elastic, optic, thermal dynamic, and thermoelectric properties of two half-Heusler alloys ZrCoBi and TiCoBi were investigated by using density functional theory. The phonon dispersion and elastic constants confirmed that ZrCoBi and TiCoBi were dynamically and mechanically stable. The elastic constants showed that these two half-Heuslers had better plasticity and that the mechanical properties were strongly direction dependent. In addition, the optics were thoroughly discussed, and ZrCoBi and TiCoBi were found to be promising optical materials. Finally, the thermal characteristics and thermoelectric properties of the materials were investigated and fully analysed. Our investigation demonstrated that both ZrCoBi and TiCoBi were p-type thermoelectric materials.
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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.
