Synergistic band modulation and precipitates: Achieving high quality factor in SnTe.

Breaking the thermoelectric figure of merit zT barrier of SnTe enables it to become a promising alternative to PbTe; however, the inferior and strongly coupled physicochemical properties of pristine SnTe severely restrict the efficient optimization. Herein, we doped trivalent Sb in SnTe and incorporated SnS particles to achieve high quality factor B through a two-step optimization strategy of tuning the valence band structure and intercalating heterostructural precipitates, and well predicted the potential prospects. The high solubility limit of Sb not only reduced the carrier concentration n_H but also significantly optimized the valence band structure and improved the Seebeck coefficient, thereby enhancing the weight mobility μ_w in the all-temperature region. Furthermore, the additional SnS, which tends to exist as precipitates with different micrometer-scale sizes, enhanced low-medium-frequency phonon scattering in a wider frequency range except for point defects scattering, suppressing the lattice thermal conductivity to 0.55 W m⁻¹ K⁻¹. As a result of this synergistic effect, a high B-factor of ∼0.82 greater than triple pure SnTe was obtained in Sn_0.91Sb_0.09Te-10%SnS, with an enhanced zT of ∼1.15 at 850 K. More importantly, the high B-factor accurately predicted an excellent zT value of ∼1.65 at the optimal Fermi level, which highlights the great potential of Sn_1-xSb_xTe-y%SnS-based materials. This work provides an effective route for stepwise optimization of electrical and thermal performance from the B-factor perspective and has guiding significance for other thermoelectric materials. [ABSTRACT FROM AUTHOR]