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A finite electronic band gap is a standard filter in high-throughputscreening of materials using density functional theory (DFT). However, becauseof the systematic underestimation of band gaps in standard DFT approximations,a number of compounds may incorrectly be predicted metallic. In a more accuratetreatment, such materials may instead appear as low band gap materials andcould e.g. have good thermoelectric properties if suitable doping is feasible.To explore this possibility, we performed hybrid functional calculations on1093 cubic materials listed in the MaterialsProjects database with four atomsin the primitive unit cell, spin-neutral ground state, and a formation energywithin 0.3 eV of the convex hull. Out of these materials, we identified eightcompounds for which a finite band gap emerges. Evaluating electronic andthermal transport properties of these compounds, we found the compositionsMgSc2 Hg and Li2 CaSi to exhibit promising thermoelectric properties. Thesefindings underline the potential of reassessing band gaps and band structuresof compounds to indentify additional potential thermoelectric materials.

Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level