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Thermal conductivity and phonon transport properties of silicon using perturbation theory and the environment-dependent interatomic potential

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3 Author(s)
Pascual-Gutierrez, Jose A. ; Purdue University, 302 Wood St., Young Hall, West Lafayette, Indiana 47907, USA ; Murthy, Jayathi Y. ; Viskanta, Raymond

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Silicon thermal conductivities are obtained from the solution of the linearized phonon Boltzmann transport equation without the use of any parameter-fitting. Perturbation theory is used to compute the strength of three-phonon and isotope scattering mechanisms. Matrix elements based on Fermi’s golden rule are computed exactly without assuming either average or mode-dependent Grüeisen parameters, and with no underlying assumptions of crystal isotropy. The environment-dependent interatomic potential is employed to describe the interatomic force constants and the perturbing Hamiltonians. A detailed methodology to accurately find three-phonon processes satisfying energy- and momentum-conservation rules is also described. Bulk silicon thermal conductivity values are computed across a range of temperatures and shown to match experimental data very well. It is found that about two-thirds of the heat transport in bulk silicon may be attributed to transverse acoustic modes. Effective relaxation times and mean free paths are computed in order to provide a more complete picture of the detailed transport mechanisms and for use with carrier transport models based on the Boltzmann transport equation.

Published in:

Journal of Applied Physics  (Volume:106 ,  Issue: 6 )

Date of Publication:

Sep 2009

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