Intrinsic lattice thermal conductivity of semiconductors from first principles

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Abstract
We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann transport formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement (<5% difference at room temperature) between calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.
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The original version of this article may be found at the Applied Physics Letters website: http://dx.doi.org/10.1063/1.2822891 Copyright (2007) American Institute of Physics
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This project was made possible through funding from the National Science Foundation and the Donors of the American Chemical Society Petroleum Research Fund. Part of this work was done on the Intel Computing Cluster at the Cornell Nanoscale Facility, part of the National Nanotechnology Infrastructure Network supported by NSF.
Date Issued
2007-12-07
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American Institute of Physics
Keywords
thermal conductivity; first principles; phonon; silicon; germanium; semiconductor
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D. A. Broido, M. Malorny, G. Birner, N. Mingo, D. A. Stewart, Appl. Phys. Lett, 91, 231922 (2007)
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