Complex Electronic Structures for Thermoelectric Energy Materials

所有使用的能源中有三分之二在转换过程中转化为热量，这给能源可持续性带来了巨大压力。热电材料将废热转化为电能，可以为解决这一问题提供解决方案。最近，无数具有复杂电子结构的材料和化合物被合成，为卓越的热电性能提供了可能。该项目将密度泛函理论与先进的电子输运方法相结合，研究最突出材料的潜力，针对适当的电子结构设计进行进一步优化。丰富的实验数据，从文献和内部，将有助于理论验证。

Two thirds of all energy used is lost into heat during conversion processes, which puts enormous pressure on energy sustainability. Thermoelectric materials convert waste heat into electricity and can provide solutions towards this problem. Recently, a myriad of materials and compounds with complex electronic structures have been synthesized, offering possibilities for exceptional thermoelectric performance. The project uses Density Functional Theory coupled to advanced electronic transport methods, to examine the potential of the most prominent materials, targeting appropriate electronic structure designs for further optimization. The richness of experimental data, both from literature and in house, will aid towards theory validation.