The High-throughput First-principles Materials Informatics Platform and the Applications on Thermoelectric Materials

In recent years, high throughput material screenings, represented by the materials genome initiative proposed in 2011, have been ever important in the search of novel functional materials. These methods aim at new candidates with top performance, which tremendously speed up the material research. As for the high throughput work for the thermoelectric (TE) application, researchers usually focused on the proposals of new TE candidates based on some simplified high throughput algorithms for electrical and thermal transports. Another topic is the development of the method to compute the scattering terms based on the generated big data. In the Materials Genome Institute of Shanghai University, we build up our own high-throughput platform, Material Informatics Platform (MIP). It will have automated calculations from the structural relaxation all the way to the evaluation of transport properties for TE applications. The first mission of MIP is to screen new TE candidates in chalcogenides with diamond-like structures. A universal conductive network dominated by the anion sublattice has been revealed. Because of this, these diamond-like chalcogenides have close power factors. New candidates are then proposed based on the analysis of other factors, and one particular compound has been experimentally verified to possess dimensionless ZT over unity.