Complex Electronic Structures for Thermoelectric Energy Materials

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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.