Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals

Abstract

Thermoelectric (TE) cooling is an environment-friendly alternative to vapor compression cooling. New TE materials with high coefficients of performance are needed to further advance this technology. Narrow-gap semiconductors and semimetals have garnered interest for Peltier cooling, yet large-scale computational searches often rely on material descriptors that do not account for bipolar conduction effects. In this work, we derive three material descriptors to assess the TE performances of narrow-gap semiconductors and semimetals – band gap, n- and p-type TE quality factors, and the asymmetry in transport between the majority and minority carriers. We show that a large asymmetry is critical to achieving high TE performance through minimization of bipolar conduction effects. We validate the predictive power of the descriptors by correctly identifying Mg₃Bi₂ and Bi₂Te₃ as high-performing room-temperature TE materials. By applying these descriptors to a broad set of 650 Zintl phases, we identify three candidate room-temperature TE materials, namely SrSb₂, Zn₃As₂, and NaCdSb. The proposed material descriptors will enable fast, targeted searches of narrow-gap semiconductors and semimetals for low-temperature TEs. We further propose a refined TE quality factor, B_bp, which is a composite descriptor of the peak zT in materials exhibiting significant bipolar conduction; B_bp can be used to compare the TE performances of narrow-gap semiconductors.