We present a study of tunable thermal transport characteristics of nanocomposites by employing a combination of a full-scale semi-ab inito approach and a generalised and extended modification of the effective medium theory. Investigations are made for planar superlattices (PSLs) and nanodot superlattices (NDSLs) constructed from isotropic conductivity covalent materials Si and Ge, and NDSLs constructed from anisotropic conductivity covalent-van der Waals materials MoS 2 and WS 2 . It is found that difference in the conductivities of individual materials, period size, volume fraction of insertion, and atomic-level interface quality are the four main parameters to control phonon transport in nanocomposite structures. It is argued that the relative importance of these parameters is system dependent. The equal-layer thickness Si/Ge PSL shows a minimum in the room temperature conductivity for the period size of around 4 nm, and with a moderate amount of interface mass smudging this value lies below the conductivity of SiGe alloy.
Keywords: Boltzmann equation; DFT; effective medium theory; nanocomposites; phonons; thermal transport.