Computational Exploration of the Binary A<sub>1</sub>B<sub>1</sub> Chemical Space for Thermoelectric Performance
Prashun Gorai
Philip Parilla
Eric S. Toberer
Vladan Stevanović
10.1021/acs.chemmater.5b01179.s001
https://acs.figshare.com/articles/journal_contribution/Computational_Exploration_of_the_Binary_A_sub_1_sub_B_sub_1_sub_Chemical_Space_for_Thermoelectric_Performance/2129032
In spite of the emergence of chemically
complex thermoelectric
materials, compounds with simple binary A<sub>1</sub>B<sub>1</sub> chemistry continue to dominate the highest <i>zT</i> thermoelectric
materials. To understand the structure–property relations that
drive this propensity, we employed a descriptor that combines <i>ab initio</i> calculations and modeled electron and phonon transport
to offer a reliable assessment of the intrinsic material properties
that govern the thermoelectric figure of merit <i>zT</i>. We evaluated the potential for thermoelectric performance of 518
A<sub>1</sub>B<sub>1</sub> chemistries in 1508 different structures
and found that good thermoelectric performance of A<sub>1</sub>B<sub>1</sub> 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 A<sub>1</sub>B<sub>1</sub> compounds, including
their higher-energy polymorphs.
2015-09-22 00:00:00
zT
performance
material
ab initio calculations
1B compounds
1B Chemical Space
Thermoelectric PerformanceIn spite
charge carrier transport properties