Optical, thermoelectric and vibrational properties of VPdM (M = Ga and In) half-Heusler alloys: an ab initio study.

Autor: Jolayemi, O. R., Babalola, M. I.
Zdroj: European Physical Journal Plus; Jun2023, Vol. 138 Issue 6, p1-10, 10p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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