热电材料能够实现热能和电能之间的相互转换，在温差发电和制冷领域具有非常重要的应用价值。本课题以功能导向的结构设计思想为指导,重点研究具有声子玻璃-电子晶体(PGEC)特征的新型Sb基Zintl相化合物热电材料。从分子水平上选用重金属元素Zn/Cd/Ga/In与Sb通过共价键构筑阴离子骨架，同时引入两种具有不同原子序数(价态、电负性或半径)的碱金属(碱土或稀土金属)作为混合阳离子，从而构筑具有新颖结构类型的多元Sb基Zintl相化合物，重点研究化合物的晶体结构与热电性能。通过混合阳离子不同的电子、空间效应以及掺杂、置换、填充、合金化等手段优化材料的晶体结构、能带结构与载流子特性，大幅度提高材料的热电优值。同时采用第一性原理计算方法研究材料的电子结构与热电性能。通过系统的合成-结构-性能-理论研究，筛选具有较高热电优值的新型Sb基Zintl相化合物热电材料，为热电器件的开发与应用提供科学依据。

Thermoelectric materials are able to convert directly heat energy to electricity or reversely, which have been extensively applied in power generator and thermoelectric cooling. The project is mainly performed to investigate the Sb-based Zintl phase thermoelectric material of phonon glass-electron crystal (PGEC) type, under the direction of function-oriented structural design. At the molecular level, we select heavy metals of Zn/Cd/Ga/In and Sb to form anionic framework via covalent bonds, and introduce two different types of alkali metals (alkaline earth or rare-earth metals) as mixing cations, which lead to new Sb-based Zintl phases. We will mainly study their crystal structures and thermoelectric properties. By using the different electronic and spatial effects of mixing cations as well as doping, substitution and alloying, we are capable of optimizing the crystal structures, energy band structures and carrier characters, which increase the figure of merit of Zintl phase thermoelectric materials. Furthermore, we will study their electronic structures and thermoelectric properties by using first priciples calculation. On this basis, we hope to screen out some new Sb-based Zintl phase thermoelectric materials with higher figure of merit, via systematic synthesis, structural analysis, property and theoretical study. This project will provide scientific foundation for the exploration and application of thermoelectric device.