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

该提议的目的是从头开始描述纳米材料的热电性质，特别是异质结构。这些研究是基于密度泛函理论。用玻尔兹曼方程描述了输运扩散极限下的输运性质，如电导率、热功率和导热系数。这意味着，相对于所考虑的系统的特征长度尺度，平均自由程仍然很短。其主要思想是研究层状结构中电子和声子性质的量子尺寸效应对单个输运系数的影响，以优化热电性质的优值。该方法将应用于半导体和碲化物异质结构。

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.