Machine Learning and First-Principles Predictions of Materials with Low Lattice Thermal Conductivity

Abstract: We perform ML simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the alkali-metal and carbon groups including A$_2$CdX (A = Li, Na, and K; X = Pb, Sn, and Ge) are predicted by our ML models to exhibit very low $\kappa_L$ values ($< 1.0 $ W/mK), rendering these materials suitable for potential thermal management and insulation applications. Further DFT calculations of electronic and transport properties indicate that the figure of merit, $ZT$, for thermoelectric performance can exceed 1.0 in compounds such as K$_2$CdPb, K$_2$CdSn, and K$_2$CdGe, which are thereby also promising thermoelectric materials.