Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap

The thermal conductivities of model compound semiconductors, where the two species differ only in mass, are predicted using lattice dynamics calculations and the Boltzmann transport equation. The thermal conductivity varies non-monotonically with mass ratio, with a maximum value that is four times higher than that of a monatomic semiconductor of the same density. The very high thermal conductivities are attributed to a reduction in the scattering of optical phonons when the acoustic-optical frequency gap in the phonon dispersion approaches the maximum acoustic phonon frequency. The model system predictions compare well to predictions for real compound semiconductors under appropriate scaling, suggesting a universal behavior and a strategy for efficient screening of materials for high thermal conductivity.