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Renewable energy resources have emerged as the best alternatives to fossilfuel energy which are rapidly declining with time. Here, eight valence-electroncount Half-Heusler(HH) alloys have been studied using reliable first principlescalculations in the search of potential candidates for renewable energyapplications like thermoelectric (TE), solar harvesting, topological insulator(TI) and transparent conductor (TC) applications. The initial screeningparameters used for our study are chemical and thermal stability, band gap,nature of bandgap and band inversion strength. We have performed quasistaticG0W0 calculation starting from HSE groundstate wavefunction to predict the mostaccurate estimation of bandgap for these class of compounds. A total of 960compounds were simulated. 121 out of 960 compounds were found to be thermallyand chemically stable. 31 compounds with bandgap less than 1.5 eV were studiedfor thermoelectric application out of which 13 compounds were found to showthermoelectric figure of merit ZT > 0.7 for both p-type and n-type conduction.30 compounds with band gap 1-1.8 eV were studied for optoelectronic applicationout of which 13 compounds were found to show Spectroscopic Limited MaximumEfficiency (SLME) more than 20%, comparable to existing state of the artmaterials. 21 compounds were found to show band inversion at ambient conditionswhich is a necessary condition for topological insulators. The surface bandstructure calculations for one of the promising candidate was done to checkrobustness of the topological behaviour. 29 compounds were found to havebandgap more than 2 eV which are promoted for transparent conductorapplications with further band engineering. We strongly believe that ourcalculations will give useful insights to experimentalists for synthesizing andinvestigating proposed compounds for different energy applications.

Accurate high-throughput screening of I-II-V 8-electron Half-Heusler compounds for renewable-energy applications