Theoretical Study of the Lattice Thermal Conductivity in Ge Framework Semiconductors

Jianjun Dong, Otto F. Sankey, and Charles W. Myles
Phys. Rev. Lett. 86, 2361 – Published 12 March 2001
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Abstract

The lattice thermal conductivity of Ge clathrates is investigated by evaluating the linear response theory heat current correlation functions using molecular dynamics. Clathrate crystals with and without guest atoms in their fullerane cages are studied. In comparison with that of diamond-phase Ge, the clathrate conductivity is reduced by approximately 1 order of magnitude due to the open framework itself. The addition of an encapsulated (rattling) Sr guest atom produces a further order of magnitude reduction in the conductivity, making it comparable to that of amorphous Ge. Our results are consistent with experiments, and have impact on the search for improved thermoelectric materials.

  • Received 20 November 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.2361

©2001 American Physical Society

Authors & Affiliations

Jianjun Dong1,2, Otto F. Sankey1, and Charles W. Myles3

  • 1Department of Physics and Astronomy, Arizona State University, Tempe, Arizona 85287-1504
  • 2Physics Department, Auburn University, Auburn, Alabama 36849-5311
  • 3Department of Physics, Texas Tech University, Lubbock, Texas 79409-1051

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Vol. 86, Iss. 11 — 12 March 2001

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