热电材料是一种能够实现热能与电能直接相互转换的半导体功能材料，笼合物被认为是最有应用前景的热电材料之一。目前，笼合物的研究主要集中在以14族元素(Si、Ge、Sn)为主要骨架的化合物，对以15族(P、As、Sb)元素为主要骨架原子的化合物研究还较少。由于15族元素原子序数较大且配位方式多样，开展对15族元素化合物的研究将有助于开发高性能热电材料。本项目将以基于15族元素结构新颖笼合物热电材料为主要研究目标。拟利用原子之间的共价协同作用，通过15族元素与13族元素(Al、Ga、In)或过渡金属之间的共价作用，构筑含不同尺寸笼的三维阴离子骨架，同时，根据笼的大小引入匹配的碱金属或碱土金属作为客体阳离子,达到优化电输运性能和降低晶格热导率，合成高性能热电笼合物材料的目的。在此基础上，运用理论计算研究笼合物的组成、结构与其热电性能之间的内在关系和规律，为开发具有应用前景的新颖热电材料奠定坚实基础。

Thermoelectric (TE) materials are functional semiconductors, which allow for direct conversion between thermal energy and electrical power. Clathrate is regarded as one of the most promising thermoelectric materials, which has recently received more and more attention. Up to now, much of research in thermoelectric clathrates has mainly focused on the compounds of group 14 elements (Si、Ge、Sn), while clathrates based on group 15 elements (P、As、Sb) are rarely investigated. Group 15 elements have higher atomic mass and richer coordination geometries than those of group 14 elements, and the research work on compounds of group 15 elements is useful for developing high performance thermoelectric materials. This project is mainly performed to explore novel thermoelectric clathrates based on group 15 elements. Three dimensional open anionic frameworks containing different size cages will be designed and constructed from the combination of group 15 elements and group 13 elements (Al、Ga、In) or transition metals via covalent bonds and synergistic effect. Meanwhile, the suitable alkali or alkaline earth metals as guest cations will be introduced in these cages. Consequently, the electrical transport properties will be optimized and the lattice thermal conductivities can be further reduced. Finally, novel clathrates based on group 15 elements with high thermoelectric performance will be obtained. On the basis of above, the understanding of composition-structure-thermoelectric property inherent relationships in clathrates will be studied and discussed through the experimental results and theoretical calculations. The project achievements will provide scientific foundation for the exploration and application of novel promising thermoelectric materials.