Lattice-to-Total Thermal Conductivity Ratio: A Phonon-Glass Electron-Crystal Descriptor for Data-Driven Thermoelectric Design

arXiv:2511.21213v2 Announce Type: replace-cross Abstract: Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, ZT. To accelerate the discovery of high-ZT materials, efforts have focused on identifying compounds with low thermal conductivity kappa. Using a curated dataset of 71,913 entries, we show that high-ZT materials reside not only in the low-kappa regime but also cluster near a lattice-to-total thermal conductivity ratio (kappa_L/kappa) of approximately 0.5. This optimal ratio provides a quantitative descriptor for the well-known phonon-glass electron-crystal (PGEC) design concept. Building on this insight, we construct a framework consisting of two machine learning models for the lattice and electronic components of thermal conductivity that jointly provide both kappa and kappa_L/kappa for screening and guiding the optimization of TE materials. By applying this framework to 104,567 inorganic compounds, we identify 2,522 ultralow-kappa candidates while simultaneously evaluating their proximity to the optimal PGEC regime. A follow-up case study on chemical doping demonstrates how the framework can qualitatively provide optimization strategies that shift pristine materials toward the ideal kappa_L/kappa approx 0.5 target. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework takes a critical step towards closing the gap between materials discovery and performance enhancement.

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Source: arXiv cs.LG | 2026-04-28