Dispersion and thermal resistivity in silicon nanofilms by molecular dynamics

Abstract

On nanoscale, thermal conduction is affected by system size. The reasons are increased phonon scattering and changes in phonon group velocity. In this paper, the in-plane thermal resistivity of nanoscale silicon thin films is analyzed by molecular dynamics (MD) techniques. Modifications to the dispersion relation are calculated directly with MD methods at high temperature. The results indicate that the dispersion relation starts to change for very thin films, at around two nanometers. The reasons are band folding and phonon confinement. Thermal resistivity is analyzed by the direct non-equilibrium method, and the results are compared to kinetic theory with modified dispersion relations. Thermal resistivity is affected by both surface scattering and dispersion. Moreover, in thin films, the characteristic vibrational frequency decreases, which in standard anharmonic scattering models indicates a longer relaxation time and affects the resistivity. The results indicate that in very thin films, the resistivity becomes highly anisotropic due to differences in surface scattering. In two cases, surface scattering was found to be the most important mechanism for increasing thermal resistivity, while in one case, phonon confinement was found to increase resistivity more than surface scattering.