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The presence of lone pair (LP) electrons is strongly associated with thedisruption of lattice heat transport, which is a critical component ofstrategies to achieve efficient thermoelectric energy conversion. By exploitingan empirical relationship between lattice thermal conductivity $\kappa_L$ andthe bond angles of pnictogen group LP cation coordination environments, wedevelop an inverse design strategy based on a materials database screening toidentify chalcogenide materials with ultralow $\kappa_L$ for thermoelectrics.Screening the $\sim$ 635,000 real and hypothetical inorganic crystals of theOpen Quantum Materials Database based on the constituent elements, nominalelectron counting, LP cation coordination environment, and synthesizability, weidentify 189 compounds expected to exhibit ultralow $\kappa_L$. As avalidation, we explicitly compute the lattice dynamical properties of two ofthe compounds (Cu$_2$AgBiPbS$_4$ and MnTl$_2$As$_2$S$_5$) usingfirst-principles calculations and successfully find both achieve ultralow$\kappa_L$ values at room temperature of $\sim$ 0.3--0.4 W/(m$\cdot$K)corresponding to the amorphous limit. Our data-driven approach providespromising candidates for thermoelectric materials and opens new avenues for thedesign of phononic properties of materials.

Inverse Design of Ultralow Lattice Thermal Conductivity Materials Via Lone Pair Cation Coordination Environment