Sustainable Thermoelectric Materials Predicted by Machine Learning

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

Using datasets from several sources, a list of more than 450 materials is generated and related them with their thermoelectric properties. This is obtained by generating a set of features using only the molecular formula. Subsequently, a machine learning algorithm classifies the materials in specific, binary classes, for example, possessing high or low Seebeck coefficients or electrical conductivity. After adjusting the threshold values and grouping the materials into clusters, the thermoelectric performance of more than 25k materials is predicted. Finally, the results are filtered to obtain only the sustainable materials, that is, neither toxic nor critical, (ideally) inexpensive, and isotropic with regard to their transport properties to simplify the preparation procedure.

Details

Original languageEnglish
Article number2200351
JournalAdvanced Theory and Simulations
Volume5
Issue number11
Publication statusPublished - 2022
Peer-reviewedYes

External IDs

WOS 000863436800001
Scopus 85139203992