Defect induced phonon scattering for tuning the lattice thermal conductivity of SiO2 thin films

In this work, the thermal properties of nanoscale SiO2 thin films have been systematically investigated with respect to the thickness, crystal orientations and the void defects using non-equilibrium molecular-dynamics (NEMD) simulation. Size effect for the lattice thermal conductivity of nanoscale SiO2 thin films was observed. Additionally, SiO2 thin films with [001] oriented exhibited greater thermal conductivity compared with other crystal orientations which was discussed in terms of phonon density of states (PDOS). Furthermore, the porosity of void defects was introduced to quantify the influence of defects for thermal conductivity. Results exhibited that the thermal conductivity degraded with the increase of porosity. Two thermal conductivity suppression mechanisms, namely, void defects induced material loss interdicting heat conduction and phonon scattering enhanced by the boundary of defects, were proposed. Then, a further simulation was deployed to find that the effect of boundary scattering of defects was dominant in thermal conductivity degradation compared with material loss mechanism. The conclusion suggests that the thermal conductivity could be configured via regulating the distribution of PDOS directly associated with void defects. (C) 2017 Author(s).