Numerical Simulation and Synthesized Material Ranking for High‐Temperature Thermoelectric Power Generation

This study integrates numerical simulation with experimental material ranking to evaluate the power‐generation performance of advanced thermoelectric materials at elevated temperatures (300–1200 K). The results indicate that the Seebeck coefficient, electrical conductivity, and thermal conductivity are the principal factors influencing voltage generation, power output, and overall efficiency. This combined methodology establishes a systematic framework for improving industrial processes, particularly in waste‐heat recovery. A key application of this research is the enhancement of performance in steel manufacturing, where these materials can significantly improve waste heat utilization and energy efficiency. Among the materials assessed, ScCoSb demonstrated the highest performance, producing 19.77 W at 500 K, 45.62 W at 700 K, 84.92 W at 1000 K, and 120.21 W at 1200 K, underscoring its suitability for industrial waste‐heat recovery and aerospace power systems. SiGe exhibited excellent high‐temperature stability, with outputs of 19.77 W at 500 K, 51.24 W at 900 K, and 102.46 W at 1200 K, reaffirming its role as a benchmark for space exploration. In the intermediate temperature range, skutterudites such as CeFe 4 Sb 12 generated 29.85 W at 500 K, 57.34 W at 900 K, and 93.17 W at 1200 K, outperforming the cobalt‐doped variant Ce 0 .5 Fe 3 .5 Co 0 .5 Sb 12 (80.40 W at 1200 K), which supports their use in automotive and industrial thermoelectric generators. Mo 3 Sb 4 Te 1 .6 (73.51 W at 1200 K) and Zn 2 Sb 3 (75.50 W at 1200 K) maintained stable efficiency in the mid‐temperature range, providing cost‐effective alternatives. In contrast, classical materials Bi 2 Te 3 and Bi 2 SbTe 3 produced 75.32 and 70.08 W at 1200 K, respectively, but are most effective for low‐temperature applications (<500 K), with Bi 2 Te 3 generating approximately 60 mV per leg at Δ T  = 300 K. Overall, this integrated simulation and experimental approach identifies Bi 2 Te 3 /Bi 2 SbTe 3 as optimal for room‐temperature devices, Zn 2 Sb 3 and skutterudites for mid‐temperature applications, and ScCoSb and SiGe as leading candidates for high‐temperature thermoelectric power generation.