A phonon wave packet dynamics method is used to characterize the Kapitza resistance of a Si/SiO2 interface in a Si/SiO2/Si heterostructure. By varying the thickness of SiO2 layer sandwiched between two Si layers, we determine the Kapitza resistance for the Si/SiO 2 interface from both wave packet dynamics and a direct, non-equilibrium molecular dynamics approach. The good agreement between the two methods indicates that they have each captured the anharmonic phonon scatterings at the interface. Moreover, detailed analysis provides insights as to how individual phonon mode scatters at the interface and their contribution to the Kapitza resistance.
B. Deng et al., "Kapitza Resistance of Si/SiO2 Interface," Journal of Applied Physics, vol. 115, no. 8, American Institute of Physics (AIP), Jan 2014.
The definitive version is available at https://doi.org/10.1063/1.4867047
Center for High Performance Computing Research
Keywords and Phrases
Molecular Dynamics; Phonons; Silicon; Kapitza Resistance; Non Equilibrium Molecular Dynamic (NEMD); Phonon Mode; Phonon Wave Packets; Si Layer; Wave-Packet Dynamics; Wave Packets
International Standard Serial Number (ISSN)
Article - Journal
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