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Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion. Understanding the impact of the pore arrangement on thermal transport is pivotal to engineering realistic materials, where pore disorder is unavoidable. Although there has been considerable progress in modeling thermal size effects in nanostructures, it has remained a challenge to screen such materials over a large phase space due to the slow simulation time required for accurate results. We use density functional theory in connection with the Boltzmann transport equation, to perform calculations of thermal conductivity in disordered porous materials. By leveraging graph theory and regressive analysis, we identify the set of pores representing the phonon bottleneck and obtain a descriptor for thermal transport, based on the sum of the pore-pore distances between such pores. This approach provides a simple tool to estimate phonon suppression in realistic porous materials for thermoelectric applications and enhance our understanding of heat transport in disordered materials.
Machine learning has emerged as an attractive alternative to experiments and simulations for predicting material properties. Usually, such an approach relies on specific domain knowledge for feature design: each learning target requires careful selec
Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful characterization me
We investigate the chirality of phonon modes in twisted bilayer WSe2. We demonstrate distinct chiral behavior of the K/K valley phonon modes for twist angles close to 0 degrees and close to 60 degrees. Moreover, we discover two sets of well-separated
We study exciton radiative decay in a two-dimensional material, taking into account large thermal population in the non-radiative states, from which excitons are scattered into the radiative states by acoustic phonons. We find an analytical solution
Motivated by recent advances on local conductance measurement techniques at the nanoscale, timely questions are being raised about what possible information can be extracted from a disordered material by selectively interrogating its transport proper