High Throughput Screening of Semiconductors with Low Lattice Thermal Transport Induced by Long-Range Interactions

Semiconductors with long-range interactions (LRI) due to resonant bonding exhibit delocalized electronic states and low lattice thermal conductivity, contributing to the efficiency of heat-to-electricity conversion. Here, we build a descriptor for high-throughput screening of LRI materials from the second-order interaction force constants. We identify 75 semiconducting candidates from the binary compounds in the MatHub-3d database that contain LRI. By analyzing the bonding properties of LRI atoms, we classify LRI in materials into two categories: type I and type II. In the structural unit of type I LRI, the atoms have strong bond connections, while a weak bond exists between the two groups in the structural unit of type II LRI. We have identified atypical type I LRI formed by Sb-Sb and Mg-Mg pairs in the emerging thermoelectric material Mg