Presentation Information

[9p-S301-8]In silico exploration of sulfide-based thermoelectric materials using first-principles calculations and LightGBM

〇Yusuke Noda1, Kein Shimazu1 (1.Kyushu Inst. Technol.)

Keywords:

thermoelectric materials,first-principles calculation,gradient boosting decision tree

In this study, with the aim of exploring sulfide-based thermoelectric materials, the thermoelectric figure of merit ZT values were calculated for sulfide-based crystal structures registored in a crystal structure database using first-principles calculations and Boltzmann transport theory. Using a LightGBM model trained on the obtained ZT values, ZT values were predicted for other sulfide-based crystal structures, and some promising materials were identified.