Lattice Thermal Conductivity in Binary Rocksalt and Zincblende Compounds Including Higher-Order Anharmonicity

Heat conduction plays a critical role in the performance of microelectronic and energy-conversion devices. To meet the cooling demands of microprocessors and the efficiency of energy convertors, researchers are particularly interested in identifying semiconducting materials with extreme thermal conductivities. Surprisingly, these have been discovered in binary cubic compounds. A comprehensive understanding of their underlying heat transfer mechanism is therefore of fundamental importance. Here, we compute the thermal transport properties of 37 binary rocksalt and zincblende compounds and study how their thermal transport properties are affected by quartic anharmonicity. We find that including quartic anharmonicity always decreases the lattice thermal conductivity in zincblendes but can either increase or decrease the conductivity in rocksalts. Among notable examples, we show that four-phonon scattering is unprecedentedly strong in the zincblende mercury telluride, and strong phonon scattering leads to a possible breakdown of the phonon gas model in the rocksalt silver chloride. Our results pave the way for an in-depth understanding of heat transfer in a broad class of technologically important compounds, which may guide future engineering.