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Abstract
In this study, we propose grain boundary engineering and nanostructuring to enhance the thermoelectric performance of SnTe through tri-doping with Mn, Ge, and Bi. The synergistic effects on the band structure were analyzed through DFT calculations and validated through a series of doping experiments with each dopant. The nonstoichiometrically tri-doped sample exhibits a unique microstructure, characterized by Mn-Ge precipitates along the grain boundaries and coherently embedded nanostructures within the matrix. These microstructural features, combined with the effects of each dopant, synergistically enhanced the thermoelectric properties, yielding a maximum zT of 1.32 at 873 K. The thermoelectric generator exhibited a maximum output power of 661 μW at ΔT = 485 K, confirming its viability for mid-temperature thermoelectric applications.
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