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Achieving low thermal conductivity and good electrical properties is acrucial condition for thermal energy harvesting materials. Nanostructuringoffers a very powerful tool to address both requirements: in nanostructuredmaterials, boundaries preferentially scatter phonons compared to electrons. Thesearch for low-thermal-conductivity nanostructures is typically limited tomaterials with simple crystal structures, such as silicon, because of thecomplexity arising from modeling branch- and wave vector- dependent nanoscaleheat transport. Using the phonon mean-free-path (MFP) dependent Boltzmanntransport equation, a model that overcomes this limitation, we compute thermaltransport in 75 nanoporous half-Heusler compounds for different pore sizes. Wedemonstrate that the optimization of thermal transport in nanostructures shouldtake into account both bulk thermal properties and geometry-dependent phononsuppression, two aspects that are typically engineered separately. In fact, ourwork predicts that, given a set of bulk materials and a system geometry, theordering of the thermal conductivity of the nanostructure does not necessarilyalign with that of the bulk: We show that what dictates thermal transport isthe interplay between the bulk MFP distribution and the nanostructuring lengthscale of the material. Finally, we derive a thermal transport model thatenables fast systems screening within large bulk material repositories and agiven geometry. Our study motivates the need for a holistic approach toengineering thermal transport and provides a method for high-throughputmaterials discovery.

High-Throughput Calculations of Thermal Conductivity in Nanoporous Materials: The Case of Half-Heusler Compounds