|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications IX
||Effect of the Thermal Disorder on the Electronic and Thermoelectric Properties of Fe2VAl
||Alexandre Berche, Martin Talla Noutack, Marie-Liesse Doublet, Philippe Jund
|On-Site Speaker (Planned)
Although the Fe2VAl compound has a decent power factor, its conductive nature (semimetal or semiconductor) is not yet clarified especially at low temperature. In this study, density functional theory (DFT) and ab initio molecular dynamics are used to prior calculate the electronic properties then, the Boltzmann transport equations implemented in the Boltztrap code are employed to calculate the thermoelectric properties.
Our study shows that, in contrast to what is usually observed, both the increase in temperature and the formation of thermally activated Al/V inversion defects (observed experimentally) open the bandgap. This unusual behaviour is beneficial for the thermoelectric efficiency and is the key for reconciling all bandgap measurements performed on the Fe2VAl compound using a standard generalized gradient approximation functional. Finally, we show that synthesizing a material containing Al/V inversions could be an efficient way for improving the thermoelectric properties of this family of materials.