Lattice-to-total thermal conductivity ratio: a phonon-glass electron-crystal descriptor for data-driven thermoelectric design
This work addresses the problem of accelerating thermoelectric materials discovery for energy harvesting applications, representing an incremental advancement by applying data-driven methods to an existing design concept.
The researchers tackled the challenge of discovering high-performance thermoelectric materials by analyzing a dataset of 71,913 entries and found that materials with high figure of merit (ZT) cluster near a lattice-to-total thermal conductivity ratio of approximately 0.5, leading to a machine learning framework that identified 2,522 ultralow-thermal conductivity candidates from screening 104,567 compounds.
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 $κ$. Using a curated dataset of 71,913 entries, we show that high-$ZT$ materials reside not only in the low-$κ$ regime but also cluster near a lattice-to-total thermal conductivity ratio ($κ_\mathrm{L}/κ$) of approximately 0.5, consistent with the phonon-glass electron-crystal 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 $κ$ and $κ_\mathrm{L}/κ$ for screening and guiding the optimization of TE materials. Among 104,567 compounds screened, our models identify 2,522 ultralow-$κ$ candidates. Follow-up case studies demonstrate that this framework can reliably provide optimization strategies by suggesting new dopants and alloys that shift pristine materials toward the $κ_\mathrm{L}/κ$ approaching 0.5 regime. Ultimately, by integrating rapid screening with PGEC-guided optimization, our data-driven framework effectively bridges the critical gap between materials discovery and performance enhancement.