10.1021/acs.chemmater.5b01179.s001 Prashun Gorai Prashun Gorai Philip Parilla Philip Parilla Eric S. Toberer Eric S. Toberer Vladan Stevanović Vladan Stevanović Computational Exploration of the Binary A<sub>1</sub>B<sub>1</sub> Chemical Space for Thermoelectric Performance American Chemical Society 2015 zT performance material ab initio calculations 1B compounds 1B Chemical Space Thermoelectric PerformanceIn spite charge carrier transport properties 2015-09-22 00:00:00 Journal contribution 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.