Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

We report several synergistic effects in Hg alloying of SnTe to enhance the power factor and overall figure of merit ZT. Hg alloying decreases the energy separation between the two valence bands, leading to pronounced band convergence that improves the Seebeck coefficient. Hg alloying of SnTe also significantly enlarges the band gap thereby effectively suppressing the bipolar diffusion. Collectively, this results in high ZTof similar to 1.35 at 910 K for 2% Bi-doped SnTe with 3%HgTe. The solubility limit of Hg in SnTe is less than 3 mol%, and above this level we observe HgTe precipitates in the SnTe matrix, typically trapped at grain boundary triple junctions. The strong point defect scattering of phonons caused by Hg alloying coupled with mesoscale scattering viagrain boundaries contributes to a great reduction of lattice thermal conductivity. The multiple synergistic roles that Hg plays in regulating the electron and phonon transport in SnTe provide important new insights into continued optimization of SnTe-based and related materials.