Numerical investigation and optimization of synthesized thermoelectric materials for power generation

• Optimized HoSbxTex-based thermoelectric materials via FEA simulations • ScCoSb achieved the highest power output (120.21 W at 1200 K) • Maximum ZT reached 1.61, surpassing conventional Bi₂Te₃ materials • Promising for waste heat recovery, aerospace, and industrial applications The growing demand for sustainable energy solutions has driven increasing interest in thermoelectric power generation (TEPG) for high-temperature waste heat recovery. This study presents a numerical simulation and optimization framework for synthesized HoSb x Te x -based thermoelectric materials aimed at enhancing power generation performance. The thermoelectric properties of the synthesized materials, including electrical conductivity, Seebeck coefficient, and thermal conductivity, were characterized and used as inputs for coupled thermal–electric finite element simulations. Finite element analysis (FEA) implemented in ANSYS Workbench was employed to predict temperature distribution, voltage generation, and output power under high-temperature operating conditions. The results indicate that ScCoSb exhibits the highest numerically predicted power output, reaching 120.21 W at a hot-side temperature of 1200 K, followed by Si–Ge with 102.46 W under comparable conditions. The optimized HoSb x Te x -based compositions achieve ZT values approaching 1.61, demonstrating competitive high-temperature thermoelectric performance relative to conventional Bi₂Te₃-based systems reported in the literature. Model reliability was assessed through literature-based benchmarking, showing agreement within a deviation of less than 5% compared with reported reference data. These findings suggest that HoSb x Te x -based thermoelectric materials have strong potential for high-temperature applications such as industrial waste heat recovery and aerospace power systems. Future work will focus on prototype-level experimental validation, long-term durability assessment, scalability analysis, and the exploration of more sustainable material compositions for practical deployment.