Spatially Local Estimates of the Thermal Conductivity of Materials

Abstract

In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and the harmonic approximation, and requires the force-constant and dynamical matrices and of course the structure of a model sitting at an energy minimum. Throughout the paper, we use high quality models previously tested and compared to many experiments. We discuss the method and underlying approximations for amorphous silicon, carry our detailed analysis for amorphous silicon, then examine an amorphous-crystal silicon interface, and representative carbon materials. We identify the sites and local structures that reduce heat transport, and quantify these (estimate the spatial range) over which these "thermal defects" are effective. Similarities emerge between these filamentary structures in the amorphous silicon network which impact heat transport, electronic structure (the Urbach edge) and electronic transport.

arXiv commentManuscript: 18 pages & 11 figures; Supplementary Material: 7 figures

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