Anomalous heat conduction behavior in thin finite-size silicon nanowires

Anomalous heat conduction behavior is observed for the first time using non-equilibrium molecular dynamics (NEMD) simulations to obtain the thermal conductivity of thin finite-size silicon nanowires (NWs) in the < 001 > lattice direction. In the series of simulations, the length dependence of thermal conductivity of thin silicon nanowires (NWs) ranging from 6 to 434 nm is analyzed. It is found that a transition occurs in the thermal conductivity versus length curve after the initial convergence trend appears near the mean free path of bulk silicon. Because no experimental measurements of thermal conductivity are available for sub-10 nm diameter silicon NWs, different NEMD methods are used to test and analyze this anomalous thermal behavior of thin Si NWs with different boundary conditions. The underlying mechanism of the observed behavior is inferred from MD simulations with different boundary conditions so that the anomalous behavior is mainly caused by border restriction and boundary scattering of the thin silicon NWs.