The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films

TM Chang and CC Weng and MJ Huang and CK Liu and CK Yu, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 50, 47-65 (2009).

We employ the non-equilibrium molecular dynamics (NEMD) simulation to calculate the in-plane thermal conductivity of silicon thin films of thickness 2.2nm and 11 nm. To eliminate the finite-size effect, samples of various lengths are simulated and an extrapolation technique is applied. To perform the quantum correction which is necessary as the MD simulation temperature is lower than Debye temperature, the confined phonon spectra are obtained in advance via the EMD simulations. The investigation shows the thermal conductivities corrected based on the bulk and thin-film phonon densities of states are very close and they agree excellently with the theoretical predictions of a certain surface roughness. Those uncorrected or corrected by the Debye DOS on the other hand fail in capturing the variation trend of the thermal conductivity against the temperature.

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