Reliable Prediction of New Quantum Materials for Topological and Renewable-Energy Applications: A High-Throughput Screening

Half-Heusler (HH) alloys provide a general platform for searching candidate materials for various energy applications. Here, we present a high-throughput first-principles calculation of a set of 960 eight valence-electron HH alloys to search potential candidates for thermoelectric (TE), solar harvesting (SH), topological insulator (TI), and transparent conductor (TC) applications. The initial screening parameters (such as stability, bandgap (E-g), band-inversion strength) followed by application specific descriptors are used to predict promising compounds. 121 out of 960 compounds were found to be dynamically and chemically stable. Of them, 31 compounds (with E-g < 1.5 eV) were studied for TE application, 30 (with 1 < E-g < 1.8 eV) for SH application, 21 for TI application, and 29 (with E-g > 2 eV) for TC applications. Some of the compounds show reasonably high thermoelectric figure of merit (ZT similar to 1.6) and solar efficiency (SLME) > 20%, comparable to existing state-of-the-art materials. Surface band structure and topological Z2 index reconfirms the robustness of topological behavior. We strongly believe that our calculations should leverage useful insights to experimentalists.