Thermoelectric (TE) materials enable sustainable bidirectional conversion between heat and electricity, facilitating waste heat recovery and cooling. However, optimizing their performance is challenging due to the intertwined and often competing nature of electronic and thermal transport properties. Although high-throughput screening accelerates discovery, computational costs often limit simultaneous accuracy in both electronic and thermal predictions. Here, we develop a first-principles framework that incorporates key scattering mechanisms for both electrons and phonons and solves the Boltzmann transport equation to compute electronic and lattice thermal transport properties. This approach enables efficient and accurate evaluation of 1136 semiconductors, compiled into an interactive database. Herein, we identify promising TE candidates with band gaps between 0 and 0.8 eV, allowing effective Fermi level tuning. Experimental synthesis of one candidate ScPtSb confirms excellent TE performance, validating our predictive approach. In this work, we provide a robust computational resource and guidance for accelerated development of high-performance TE materials.

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• Electronic structure
• Thermoelectrics
• 3-dimensional systems
• Density functional theory
• First-principles calculations
• High-throughput calculations