In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (VAl) and Al occupying V site (AlV), on the electronic structure and Seebeck coefficient of the Fe2VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe2VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.
Bibliographical noteFunding Information:
This project was undertaken on the Viking Cluster, which is a high performance compute facility provided by the University of York. We are grateful for computational support from the University of York High Performance Computing service, Viking and the Research Computing team?.
© 2022 The Authors
- Heusler material
- Point defects
- Seebeck coefficient