Vanadium effect on the electronic and thermoelectric properties of ScPtBi compound

Abstract

The half-Heusler ScPtBi compound, known with non-magnetic semi-metallic electronic behavior, mainly has topological properties in spin–orbit calculations. In the present study, the electronic structure and thermoelectric performance of this compound are studied under the substitution of vanadium, magnetic metal, instead of Sc atoms. Calculations were carried out in the framework of density functional theory (DFT) by applying Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and corrected Tran and Blaha-modified Becke–Johnson potential (TB-mBJ) as well as solving Boltzmann semi-classical equations. The V atom’s entry leads to the change in the non-magnetic electronic structure of ScPtBi to a ferromagnetic half-metal with a 100% spin polarization at the Fermi level. The degenerated d orbitals of vanadium have caused severe electronic states near the Fermi level, which has led to a shift in the trend of the Seebeck coefficient from positive to negative values, and the p-type behavior can be seen for both ScPtBi and VPtBi modes. The highest Seebeck of these compounds are 198 and 169 µVK−1, respectively. The obtained maximum figure of merit (ZT) values also show that the ScPtBi is suitable for thermoelectric applications at room temperatures, while VPtBi will perform well at high temperatures. Our calculations have shown that the ScPtBi has high hardness with 202.09 GPa bulk modulus.

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Correspondence to Arash Boochani.

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Hosseinzadeh, F., Boochani, A., Elahi, S.M. et al. Vanadium effect on the electronic and thermoelectric properties of ScPtBi compound. Int Nano Lett (2020). https://doi.org/10.1007/s40089-020-00310-0

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Keywords

  • DFT
  • ScPtBi
  • V impurity
  • Electronic property
  • Thermoelectric properties