Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport

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The aim of the proposal is the ab initio description of the thermoelectric properties of nanosized materials in particular heterostructures. The investigations are based on density functional theory. The transport properties such as, electrical conductivity, thermopower and thermal conductivity are described in the diffusive limit of transport using the Boltzmann equation. That means, the mean free path is still short with respect to the characteristic length scale of the considered systems. The main idea is to study the influence of quantum size effects in the electronic and phonon properties in layered structures on the individual transport coefficient to optimize the figure of merit of the thermoelectric properties. The method will be applied to semiconductor and telluride heterostructures.