Wenzhou TE: a first-principles calculated thermoelectric materials database

Abstract

Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials and energy. In the field of thermoelectric materials, the thermoelectric figure of merit ZT quantifies the performance of the material. From the viewpoint of calculations for vast materials, the ZT values are not easily obtained due to their computational complexity. Here, we show how to build a database of thermoelectric materials based on first-principles calculations for the electronic and heat transport of materials. Firstly, the initial structures are classified according to the values of bandgap and other basic properties using the clustering algorithm K-means in machine learning, and high-throughput first principles calculations are carried out for narrow-bandgap semiconductors which exhibiting potential thermoelectric application. The present framework of calculations mainly includes deformation potential module, electrical transport performance module, mechanical and thermodynamic properties module. We have also set up a search webpage for the calculated database of thermoelectric materials, providing searching and viewing the related physical properties of materials. Our work may inspire the construction of more computational databases of first-principle thermoelectric materials and accelerate research progress in the field of thermoelectrics.