High-Throughput Search for Optimal Thermoelectric Performance across the Materials Cloud Wannier Database
DescriptionWe perform a first-principles, high-throughput search for bulk materials displaying optimal thermoelectric performance. For this, we screen the Materials Cloud database of experimentally known 3D crystals (MC3D, https://www.materialscloud.org/discover/mc3d), and capture their electronic structure using automated and robust techniques (projectability disentanglement - https://arxiv.org/abs/2303.07877) to build Hamiltonians in a basis of maximally localized Wannier functions. The latter have been constructed for more than 22,000 stoichiometric inorganic materials, leading to the determination of 1,300,000 Wannier functions and their matrix elements. The conductivites, Seebeck coefficients, and figures of merit are then calculated based on the relaxation-time approximation and very accurate, adpative k-point sampling. Results across materials classes are discussed.
TimeMonday, June 2616:30 - 17:00 CEST