Crossover in thermal transport mechanism in nanocrystalline silicon

Using vibrational mode analysis, we demonstrate that lattice vibrations in small grain (≲3nm) structurally inhomogeneous nanocrystalline silicon are almost identical to those in homogeneous amorphous structures with the majority of the vibrations delocalized and unpolarized. As a consequence the principal thermal conductivity mechanism in such a nanocrystalline material is the same as in the amorphous material. With increasing grain size the ability of vibrations to homogenize over the nanocrystalline structure is gradually lost and the phonon spectrum becomes progressively more like that of a crystalline material; this is reflected in a crossover in the mechanism of thermal transport.