Limits of thermoelectric performance with a bounded transport distribution

With the goal of maximizing the thermoelectric (TE) figure of merit ZT , Mahan and Sofo [Proc. Natl. Acad. Sci. U.S.A. 93 , 7436 (1996)] found that the optimal transport distribution (TD) is a delta function. Materials, however, have TDs that appear to always be finite and non-diverging. Motivated by this observation, this study focuses on deriving what is the optimal bounded TD, which is determined to be a boxcar function for ZT and a Heaviside function for power factor. From these optimal TDs upper limits on ZT and power factor are obtained; the maximum ZT scales with Σ max T/κ l , where Σ max is the TD magnitude and κ l is the lattice thermal conductivity. These results help establish practical upper limits on the performance of TE materials and provide target TDs to guide band/scattering engineering strategies.