Machine Learning Approach for Maximizing Thermoelectric Properties of BiCuSeO and Discovering New Doping Element

Nuttawat Parse, Chakrit Pongkitivanichkul and Supree Pinitsoontorn
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Nuttawat Parse: Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand
Chakrit Pongkitivanichkul: Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand
Supree Pinitsoontorn: Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Khon Kaen University, Khon Kaen 40002, Thailand

Energies, 2022, vol. 15, issue 3, 1-13

Abstract: Machine learning (ML) has increasingly received interest as a new approach to accelerating development in materials science. It has been applied to thermoelectric materials research for discovering new materials and designing experiments. Generally, the amount of data in thermoelectric materials research, especially experimental data, is very small leading to an undesirable ML model. In this work, the ML model for predicting ZT of the doped BiCuSeO was implemented. The method to improve the model was presented step-by-step. This included normalizing the experimental ZT of the doped BiCuSeO with the pristine BiCuSeO, selecting data for the BiCuSeO doped at Bi-site only, and limiting important features for the model construction. The modified model showed significant improvement, with the R 2 of 0.93, compared to the original model ( R 2 of 0.57). The model was validated and used to predict the ZT of the unknown doped BiCuSeO compounds. The predicted result was logically justified based on the thermoelectric principle. It means that the ML model can guide the experiments to improve the thermoelectric properties of BiCuSeO and can be extended to other materials.

Keywords: thermoelectric materials; thermoelectric properties; machine learning; BiCuSeO (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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