Design of thermoelectric materials with high electrical conductivity, high Seebeck coefficient, and low thermal conductivity.

Thermoelectric materials with a high Seebeck coefficient, high electrical conductivity, and low thermal conductivity are required to directly and efficiently convert unused heat into electricity. In this study, we construct models predicting the Seebeck coefficient, electrical conductivity, and thermal conductivity using existing material databases. In addition to the ratios of atoms in the crystals and temperature at which the materials are used, the values from the X-ray diffraction (XRD) spectra were used as inputs to represent the crystal structure of the materials. It was confirmed that the constructed models could predict the properties with high accuracy using the X-ray diffraction values. Additionally, using the constructed models, we succeeded in proposing promising new candidate materials with high Seebeck coefficients, high electric conductivities, and low thermal conductivities.