Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

TL;DR

This study investigates the electronic structure and thermoelectric properties of DyPdBi, a half Heusler compound, demonstrating its potential as an efficient thermoelectric material through first-principles calculations.

Contribution

It provides a detailed first-principles analysis of DyPdBi's electronic and thermoelectric properties, highlighting the importance of spin-orbit coupling in modeling f electron half Heusler materials.

Findings

Theoretical Seebeck coefficient matches experimental data.

DyPdBi shows high potential as a thermoelectric material.

Including spin-orbit coupling is crucial for accurate modeling.

Abstract

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been investigated for their thermoelectric properties. The f electron based rare earth ternary half Heusler compound DyPdBi has its f energy levels located close to the Fermi energy level. Other research efforts have emphasized that such materials have good thermoelectric capabilities. We have explored using first principles the electronic band structure of DyPdBi by use of different exchange correlation potentials in the density functional theoretical framework. Transport coefficients that arise in the study of thermoelectric properties of DyPdBi have been calculated and illustrate its potential as an efficient thermoelectric material. Both the theoretically estimated Seebeck coefficient and the power factor agree well with the available experimental results. Our calculations illustrate that it is essential to include spin-orbit coupling in these models of f electron half Heusler materials.