The Allotherm project is using theoretical and experimental methods to perform high-throughput screening of materials to identify novel compounds with improved thermoelectric properties. Our starting point for identifying the most promising TE materials is the ~125000 inorganic crystalline materials of the Materials Project database. Several screening stages are then used to narrow down the selection of materials with acceptable traits and increase the likelihood that the remaining materials have good TE properties.
State-of-the-art theoretical tools are employed, some developed by our collaborators (VASP for DFT, TDEP for phonons, AiiDA for workflows) some being in-house software (AiiDA-VASP, T4ME and pyboltz for BTE, and various machine learning tools). Experimental validation and development are used throughout, employing contemporary techniques like experimental screening of charge carrier concentrations (electrostatic doping) and thermoelectric characterization and testing of bulk, doped materials.
Project team
- Ole Martin Løvvik (Project leader)
- Patricia Almeida Carvalho
- Spyros Diplas
- Espen Flage-Larsen
- Matthias Schrade
- Martin Fleissner Sunding
- Prof. Anette Gunnæs
- Prof. Terje Finstad
- Dr. Anthi Poulia
Norwegian University of Life Sciences (NMBU)
- Prof. Kristian Berland
- Prof. Oliver Tomic
- Øven Grimenes
- Rasmus Tranås
