MOLECULAR DYNAMICS SIMULATION OF THERMAL CONDUCTIVITY OF NANOSCALE THIN SILICON FILMS

Abstract

Molecular dynamics simulations are performed to explore the thermal conductivity in the cross-plane direction of single-crystal thin silicon films. The silicon crystal has diamond structure, and the Stillinger-Weber potential is adopted. The inhomogeneous nonequilibrium molecular dynamics (NEMD) scheme is applied to model heat conduction in thin films. At average temperature T = 500 K, which is lower than the Debye temperature ΘD = 645 K, the results show that in a film thickness range of about 2–32 nm, the calculated thermal conductivity decreases almost linearly as the film thickness is reduced, exhibiting a remarkable reduction as compared with the bulk experimental data. The phonon mean free path is estimated and the size effect on thermal conductivity is attributed to the reduction of phonon mean free path according to the kinetic theory.