Multiband transport enables thermoelectric enhancements in the SrMg2Bi2 compound

This is the authors' abstract. We don't add key points for this paper.

A small energy offset (ΔE < 0.2 eV) between Γ(pxy) and Γ(pz) band orbitals in AB2X2 Zintl compounds enables the realization of band alignment for an increased band degeneracy as well as an enhanced electronic performance. The SrMg2Bi2 Zintl compound has been theoretically illustrated to have a small ΔE, suggesting an approximately inherent convergence of two band orbitals. Therefore, this work is devoted to the revelation of the thermoelectric potential of the SrMg2Bi2 Zintl compound in a broad Hall carrier concentration of 0.3–5 × 1019 cm−3 by Ag-doping at the Sr site. The electrical transport properties can be well predicted by the single parabolic band model with acoustic phonon scattering, which reveals a multi-band transporting behavior in the heavily doped samples due to Fermi level deepening, leading to a significant zT-enhancement. In terms of the model, a peak zT of up to 1.0 is achievable by assuming the amorphous minimum lattice thermal conductivity, which demonstrates this compound as a promising thermoelectric material.