New intermetallic thermoelectric materials among using high-throughput calculations and machine learning
Résumé
The development of thermoelectric devices requires new high-performance materials. One way to answer this need is to identify new materials that might have promising properties. To make the investigation of new candidates easier and more efficient, a dual approach, combining first-principles calculations and experiments is interesting. In our method, we combine massive screening calculations, applied to a large set of compositions, to highlight stable and non-metallic compounds to experimental investigation of the most promising screened materials. We focus our investigations within the ternary intermetallic compounds T-M-X, where T is a transition metal, a rare earth or an alkaline earth metal, M is an element from the first line of the transition metal and X is a metalloid [1,2]. For tens of prototypes, all the possible T-M-X combinations have been investigated by DFT calculations and additional studies as phonon structure or BoltzTrap calculations, can be provided to go further. After those theoretical steps, experimental investigations are done to confirm the calculations, in particular the stability, and measured thermoelectric properties on the most promising compounds such as SrCuP and SrCuSb [3]. In our quest to new semiconducting and stable materials, we keep improving our screening method in order to investigate even more compounds while reducing the number and time of calculations. In this aim, machine learning technics have been applied to some intermetallic prototypes, such as the Heusler phase to optimize our screening. [1] Barreteau, C., Crivello, J.C., Joubert, J.M., Alleno, E. Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure-type as a case-study, ACS Combinatorial Sciences, 22, 813-820, (2020), https://doi.org/10.1021/acscombsci.0c00133 [2] Barreteau, C., Crivello, J.C., Joubert, J.M., Alleno, E. Looking for new thermoelectric materials among TMX intermetallics using high-throughput calculations, Computational Material Science, 156, 96-103 (2019), http://doi.org/10.1016/j.commatsci.2018.09.030 [3] Moll, A., Hamidou, A., Crivello, J.C., Joubert, J.M., Alleno E., Barreteau, C. SrCuP and SrCuSb Zintl phases as potential thermoelectric materials, J. All. Comp., under review (2023)