Phonon interference at self-assembled monolayer interfaces: Molecular dynamics simulations

Abstract

Using molecular dynamics simulations, we expose phonon interference effects in thermal transports across a self-assembled monolayer (SAM) of alkanethiol molecules covalently bonded to (111) gold substrate and physically bonded to silicon. In particular, we show that the thermal conductance of SAM-Au interface depends on the bonding strength at the SAM-Si interface and that the phonon transmission coefficients show strong and oscillatory dependence on frequency, with oscillatory features diminishing with increasing SAM thickness. To explore the generality of this behavior we analyze a simple model of point junction on a one-dimensional chain using the scattering boundary method.