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The frequency domain perfectly matched layer (FDPML) approach is used to study phonon transport in a series of large 2D domains with randomly embedded nanoparticles over a wide range of nanoparticle loadings and wavelengths. The effect of nanoparticle packing density on the mean free path and localization length is characterized. We observe that, in the Mie scattering regime, the independent scattering approximation is valid up to volume fractions exceeding 10% and often higher depending on scattering parameter, indicating that the mean free path can usually be calculated much less expensively using the number density and the scattering cross section of a single scatterer. We also study localization lengths and their dependence on particle loading. For heavy nanoparticles embedded in a lighter material, using the FDPML approach, we only observe localization at volume fractions [Formula: see text] and only for short wavelength modes where vibrational frequencies exceed those available in the embedded nanoparticles. Using modal analysis, we show that localization in nanoparticle laden materials is primarily due to energetic confinement rather than Anderson localization. We then show that, by using light particles in a heavy matrix, the fraction of confined modes can be substantially increased.

Lanthanide monopnictide (Ln‐V) nanoparticles embedded within III–V semiconductors, specifically in In_0.53Ga_0.47As, are interesting for thermoelectric applications. The electrical conductivity, Seebeck coefficient, and power factor of co‐deposited TbAs:InGaAs over the temperature range of 300–700 K are reported. Using Boltzmann transport theory, it is shown that TbAs nanoparticles in InGaAs matrix give rise to an improved Seebeck coefficient due to an increase in scattering, such as ionized impurity scattering. TbAs nanoparticles act as electron donors in the InGaAs matrix while having minimal effects on electron mobility, and maintain high electrical conductivity. There is further evidence that TbAs nanoparticles act as energy dependent electron scattering sites, contributing to an increased Seebeck coefficient at high temperature. These results show that TbAs:InGaAs nanocomposite thinfilms containing low concentrations, specifically 0.78% TbAs:InGaAs, display high electrical conductivity, reduced thermal conductivity, improved Seebeck coefficient, and demonstrated ZT of power factors as high as 7.1 × 10⁻³W K⁻²m⁻¹and ZT as high as 1.6 at 650 K.