Enhanced thermal conductivity and isotope effect in single-layer hexagonal boron nitride

Abstract

The thermal conductivity, \ensuremath{\kappa}, of single layers of hexagonal boron nitride (h-BN), as well as that of bulk h-BN have been calculated utilizing an exact numerical solution of the phonon Boltzmann transport equation. The stronger phonon-phonon scattering in h-BN is revealed as the cause for its lower \ensuremath{\kappa} compared with graphite. A reduction in such scattering in the single layer arising mainly from a symmetry-based selection rule leads to a substantial increase in \ensuremath{\kappa}, with calculated room temperature values of more than 600 Wm${}^{\ensuremath{-}1}$K${}^{\ensuremath{-}1}$. Isotopic enrichment further increases \ensuremath{\kappa}, with the calculated enhancement exhibiting a peak with temperature, whose magnitude shows a dramatic sensitivity to crystallite size.