Nanostructured Transition-Metal Clathrates and Clathrate-Oxide Nanocomposites

为了在废热回收中的广泛应用，热电材料应该是环境友好的、便宜的、耐用的和高效的。大多数著名的热电器件至少在一个方面失败。该项目呼吁纳米结构的金属间化合物笼形物和笼形物-氧化物纳米复合材料的幕前。该项目将聘请两名博士生和一名兼职博士后，一个由物理学家和化学家、实验学家和理论家组成的跨学科团队，以及来自波鸿大学、马克斯普朗克固体化学物理研究所、瑞士联邦材料测试和研究实验室、和维也纳科技大学将开展一项雄心勃勃的研究项目，旨在推进对该领域的基本理解，并提供先进的新型热电材料。重点将放在含有过渡金属的笼形物和氧化物上，包括廉价的代表物，如Ba 8 CuxSi 46 −x。不同的纳米结构和压实技术的散装材料将被探讨。深入的结构，分析和物理性质表征的结果将进行比较，明确定义的模型系统的结果-笼形纳米线，这是从来没有过。密度泛函理论将同时对电子和晶格进行，并明确考虑缺陷和有限尺寸。

For widespread applications in waste heat recovery, thermoelectric materials should be environmentally benign, cheap, durable, and efficient. Most of the well-known thermoelectrics fail in at least one respect. This project calls nanostructured intermetallic clathrates and clathrate-oxide nanocomposites before the curtain. Together with two PhD students and one part-time PostDoc to be hired by the project, an interdisciplinary team of physicists and chemists, experimentalists and theoreticians, specialists on clathrates and oxides, from Bochum University, Max Planck Institute for Chemical Physics of Solids, the Swiss Federal Laboratories for Materials Testing and Research, and Vienna University of Technology will carry out an ambitious research project that sets out to advance the fundamental understanding in the field, and to provide advanced new thermoelectric materials. Focus will be on transition metal containing clathrates and oxides, including cheap representatives like the clathrate Ba8CuxSi46−x . Different nanostructuring and compaction techniques for bulk materials will be explored. The results of in-depth structural, analytical, and physical property characterizations will be compared to results on well defined model system – clathrate nanowires, that have never been made before. Density functional theory will be performed both for the electrons and for the lattice, taking defects and finite size explicitely into account.