https://doi.org/10.1140/epjp/s13360-023-04119-6
Regular Article
Optical, thermoelectric and vibrational properties of VPdM (M = Ga and In) half-Heusler alloys: an ab initio study
1
Department of Physics, University of Benin, Benin, Edo State, Nigeria
2
Department of Physics, College of Science and Technology, Covenant University, Ota, Ogun State, Nigeria
Received:
23
February
2023
Accepted:
19
May
2023
Published online:
5
June
2023
Structural, electronic, mechanical, optical, vibrational and thermoelectric properties of VPdM (M = Ga and In) half-Heusler alloys are investigated using first-principles calculation based on density functional theory. Our results reveal that the two compounds are direct band gap semiconductors. We also found out that they are mechanically stable and they are ductile with VPdGa having higher tendency to resist linear and shear deformation when compared with VPdIn. The two alloys have been shown to be dynamically stable. Seebeck coefficient, power factor and electrical conductivity are used to describe the compounds’ transport properties. Our findings indicate that hole doping will make the VPdGa and VPdIn compound a more effective thermoelectric material.
Copyright comment 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.
© 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.
