First-principles prediction of thermal conductivity of bulk hexagonal boron nitride

Despite its importance, a sophisticated theoretical study of thermal conductivity in bulk h-BN has been lacking to date. In this study, we predict thermal conductivity in bulk h-BN crystals using first-principles predictions and the Boltzmann transport equation. We consider three-phonon (3ph) scattering, four-phonon (4ph) scattering, and phonon renormalization. Our predicted thermal conductivity is 363 and 4.88 W/(m K) for the in-plane and out-of-plane directions at room temperature, respectively. Further analysis reveals that 4ph scattering reduces thermal conductivity, while phonon renormalization weakens phonon anharmonicity and increases thermal conductivity. Eventually, the in-plane and out-of-plane thermal conductivities show intriguing ∼T−0.627 and ∼T−0.568 dependencies, respectively, far deviating from the traditional 1/T relation.