In-Plane and Out-Of-Plane Thermal Conductivity of Silicon Thin Films Predicted by Molecular Dynamics

Journal of Heat Transfer - Tập 128 Số 11 - Trang 1114-1121 - 2006
Carlos J. Gomes1, Marcela Madrid2, Javier V. Goicochea1, Cristina H. Amon3,4
1Department of Mechanical Engineering and Institute for Complex Engineered Systems, Carnegie Mellon University, Pittsburgh, PA 15213-3890
2Pittsburgh Supercomputing Center and Institute for Complex Engineered Systems, Carnegie Mellon University, Pittsburgh, PA 15213-3890
3ASME Life Fellow
4Raymond Lane Distinguished Professor, Department of Mechanical Engineering and Institute for Complex Engineered Systems, Carnegie Mellon University, Pittsburgh, PA 15213-3890

Tóm tắt

The thermal conductivity of silicon thin films is predicted in the directions parallel and perpendicular to the film surfaces (in-plane and out-of-plane, respectively) using equilibrium molecular dynamics, the Green-Kubo relation, and the Stillinger-Weber interatomic potential. Three different boundary conditions are considered along the film surfaces: frozen atoms, surface potential, and free boundaries. Film thicknesses range from 2to217nm and temperatures from 300to1000K. The relation between the bulk phonon mean free path (Λ) and the film thickness (ds) spans from the ballistic regime (Λ⪢ds) at 300K to the diffusive, bulk-like regime (Λ⪡ds) at 1000K. When the film is thin enough, the in-plane and out-of-plane thermal conductivity differ from each other and decrease with decreasing film thickness, as a consequence of the scattering of phonons with the film boundaries. The in-plane thermal conductivity follows the trend observed experimentally at 300K. In the ballistic limit, in accordance with the kinetic and phonon radiative transfer theories, the predicted out-of-plane thermal conductivity varies linearly with the film thickness, and is temperature-independent for temperatures near or above the Debye’s temperature.

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Journal of Heat Transfer

Tập 128 Số 11

1114-1121

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