Atomistic wave packet investigation of phonon scattering at rough surfaces

Investigating the phonon-surface scattering mechanism is essential for the evaluation of thermal transport in nanostructures. The theoretical description to quantify this mechanism remains to be developed at the atomic scale. This work presents a phonon wave packet method to study the phonon-surface scattering behavior at rough surfaces. We obtain the specularity distribution dependent on phonon polarization, wavelength, and surface roughness. The reflection of the diffuse wave packet is primarily attributed to the surface shadowing effect at a higher incident angle, surface disorder, and surface-induced localized modes. Taking the wavevector-dependent specularity data as input, the thermal conductivity of silicon nanowires is calculated based on the Boltzmann Transport Equation. Our specularity model provides an accurate evaluation for predicting thermal conductivity. This work offers an atomic-level analysis for phonon-surface interaction, which is helpful for the understanding of thermal transport in nanostructures.