Length-dependent lattice thermal conductivity of single-layer and multilayer hexagonal boron nitride: A first-principles study using the Callaway-Klemens and real-space supercell methods

摘要

The phonon dispersion, density of states, Grüneisen parameters, and the lattice thermal conductivity of single-layer and multilayer boron nitride were calculated using first-principles methods. For the bulk h-BN we also report the two-phonon density of states.We also present simple analytical solutions to the acoustic vibrational mode-dependent lattice thermal conductivity.Moreover, computations based on the elaborate Callaway-Klemens and the real-space supercell methods are presented to calculate the sample length and temperature-dependent lattice thermal conductivity of single-layer and multilayer hexagonal boron nitride which shows good agreement with experimental data.