Thermal Conductivity of Silicon Nanowire Using Nonequilibrium Molecular Dynamics Simulation

In this paper, nonequilibrium molecular dynamics for computing the thermal conductivity of two silicon nanowires (SiNWs) with different cross sections; circular and rectangular has been used. Diameter of the circular case is 22nm. The thermal co ductivity of individual single crystalline SiNW with diameter of 22nm and total number of 2281825 Si atoms wascomputed, so we were able to compare our results withprevious experimental reports. We used Sillinger- Weber silicon as our model system. Then, we considered SiNW size effect on the thermalconductivity and used extrapolation to compute the thermal conductivity of an infinite length SiNW. In the other approach of this paper, we compared the thermal conductivity of straight and corrugated SiNWs with rectangular cross sections to see the effects of corrugation on the thermal conductivity. It is obvious that, the thermal conductivity of the SiNW will decreases by increasing the size of the corrugation.According to the strong phonon scattering at the free surface of SiNW, the computed thermal conductivity was lower than its bulk value.