Pore-size dependence of the heat conduction in porous silicon and phonon spectral energy density analysis

Semiconductor devices made of silicon material have been widely used due to its excellent thermoelectrical properties. Here, the silicon material with aligned distributed rectangular-shaped holes is proposed for the manufacture of semiconductor device. Comprehensive understanding the heat conduction is of great significance to improve the efficiency of the thermoelectrical materials. This letter investigates the thermal conductivity of nanoscale porous silicon structures by adopting the nonequilibrium molecular dynamics method. The results demonstrate that the temperature is sensitive to the sizes of the rectangular-shaped holes. Additionally, it is found that the effective thermal conductivity significantly decreases with the increase of the dimensions of the holes. Our work reveals that the key to reduce the effective thermal conductivity is to disturb the distribution of heat flux. Furthermore, the phonon spectral energy density method is used to obtain the phonon dispersion and phonon energy in the frequency domain.