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Thin Film In-Plane Silicon Thermal Conductivity Dependence on Molecular Dynamics Surface Boundary Conditions

[+] Author Affiliations
Carlos J. Gomes, Marcela Madrid, Cristina H. Amon

Carnegie Mellon University

Paper No. IMECE2004-62264, pp. 345-352; 8 pages
doi:10.1115/IMECE2004-62264
From:
  • ASME 2004 International Mechanical Engineering Congress and Exposition
  • Electronic and Photonic Packaging, Electrical Systems Design and Photonics, and Nanotechnology
  • Anaheim, California, USA, November 13 – 19, 2004
  • Conference Sponsors: Electronic and Photonic Packaging Division
  • ISBN: 0-7918-4707-1 | eISBN: 0-7918-4178-2, 0-7918-4179-0, 0-7918-4180-4
  • Copyright © 2004 by ASME

abstract

The in-plane thermal conductivity of thin silicon films is predicted using equilibrium molecular dynamics, the Stillinger-Weber potential and the Green-Kubo relationship. Film thicknesses range from 2 to 200 nm. Periodic boundary conditions are used in the directions parallel to the thin film surfaces. Two different strategies are evaluated to treat the atoms on the surfaces perpendicular to the thin film direction: adding four layers of atoms kept frozen at their crystallographic positions, or restraining the atoms near the surfaces with a repulsive potential. We show that when the thin-film thickness is smaller than the phonon mean free path, the predictions of the in-plane thermal conductivity at 1000K differ significantly depending on the potential applied to the atoms near the surfaces. In this limit, the experimentally observed trend of decreasing thermal conductivity with decreasing film thickness is predicted when the surface atoms are subject to a repulsive potential in addition to the Stillinger-Weber potential, but not when they are limited by frozen atoms.

Copyright © 2004 by ASME

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