Length dependent lattice thermal conductivity of single \& multi layered hexagonal boron nitride: A first-principles study using the Callaway-Klemens \& real space super cell methods

TL;DR

This study uses first-principles calculations and analytical models to investigate how the lattice thermal conductivity of single and multi-layer hexagonal boron nitride depends on sample length and temperature, aligning well with experimental results.

Contribution

It provides a comprehensive first-principles analysis of phonon properties and thermal conductivity in layered boron nitride, including new analytical solutions and comparison of computational methods.

Findings

Thermal conductivity varies with sample length and temperature.

Good agreement between computational methods and experimental data.

Analytical solutions effectively describe acoustic phonon contributions.

Abstract

The phonon dispersion, density of states, Gr\"{u}neisen parameters, and the lattice thermal conductivity of single- and multi-layered boron nitride were calculated using first-principles methods. For the bulk {\it 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 super cell methods are presented to calculate the sample length and temperature dependent lattice thermal conductivity of single- and multi-layered hexagonal boron nitride which shows good agreement with experimental data.