Thermal response functions and second sound in single-layer hexagonal boron nitride

Abstract

Ballistic heat transport and second sound propagation in solids is of direct relevance in electronic and energy applications at short length scales and low temperatures. Measurement or calculation of thermal conductivity, which is typically a primary objective, may be of limited usefulness for predicting heat transport which does not follow the heat-diffusion equation. In this paper, molecular-dynamics simulations of hexagonal BN (h-BN) are used to compute thermal response functions from equilibrium correlation functions defined in Fourier space. The response functions are useful for describing the time-dependent transport beyond the usual assumptions of Fourier's law. The results demonstrate that for length scales ~110nm at T=100K second sound should be experimentally observable. At higher temperatures and longer length scales, while second sound may not be directly observable, thermal transport can nevertheless strongly deviate from predictions based on the heat-diffusion equation. Along with classical simulations, we outline a first-principles, many-body theoretical approach for calculation of the response function based on solutions of the Bethe-Salpeter equation. The relevant expressions for heat current clarify the importance of phase coherence within a phonon branch to the observation of second sound. Previous work on one-dimensional chains is also discussed to show that materials characterized by linear dispersion and simple phonon band structure should more readily display second sound.