cm5b01179_si_001.pdf (422.16 kB)
Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance
journal contribution
posted on 2015-09-22, 00:00 authored by Prashun Gorai, Philip Parilla, Eric S. Toberer, Vladan StevanovićIn spite of the emergence of chemically
complex thermoelectric
materials, compounds with simple binary A1B1 chemistry continue to dominate the highest zT thermoelectric
materials. To understand the structure–property relations that
drive this propensity, we employed a descriptor that combines ab initio calculations and modeled electron and phonon transport
to offer a reliable assessment of the intrinsic material properties
that govern the thermoelectric figure of merit zT. We evaluated the potential for thermoelectric performance of 518
A1B1 chemistries in 1508 different structures
and found that good thermoelectric performance of A1B1 compounds originates mainly from low valent ions in combination
with cubic and orthorhombic crystal structures, which primarily offer
favorable charge carrier transport properties. Additionally, we have
identified promising new A1B1 compounds, including
their higher-energy polymorphs.