Assessing the thermoelectric properties of sintered compounds via high-throughput ab initio calculations

In order to identify promising thermoelectric materials, we study several thousand compounds from the ICSD database. In particular, we consider nano-grained sintered power thermoelectric compounds with the high-throughput {\it ab initio} \textsf{AFLOW} framework (http://aflowlib.org and http://materials.duke.edu/aflow.html). By regression analysis, we find that the power factor is positively correlated to electronic band gap, carrier effective mass, and the number of atoms per unit cell. This work illustrates the important role that experimental and theoretical databases can play in the development of novel materials.