Thermoelectric (TE) materials can offer immense opportunities for energy harvesting and self-powered technologies by converting vast amounts of waste heat into useful electricity. However, even with recent advances in material synthesis, the efficiency of state-of-the-art TEs is still low, with figures-of-merit ZT~1-2. Exceptions with ZT > 2 are now emerging. A central part to this low ZT problem is the big challenges in the discovery and optimization of high performance TEs, which requires the exploration of an enormous design space of materials, their alloys and nanostructures. The most promising of these possess complex bandstructures and unconventional electronic transport features. Simulations can offer guidance, but state-of the-art methods are oversimplified and cannot manage the tremendous complexity involved, thus providing weak predictive capabilities and inevitably depriving the field of meaningful guidance. To drive this
exploration and advance the field beyond the state-of-the-art, this project sets the following ambitious targets: i) Develop novel methods and advanced simulators, which substantially improve our ability to model and understand electronic and TE transport in complex bandstructure materials, their derivatives and their nanostructures. Innovative scalable approaches will bridge the accuracy of first principles with the flexibility and numerical efficiency of empirical methods. ii) Reach new and reliable insight regarding optimal band engineering, thus drastically transform the way TEs are identified and high-throughput studies are performed; iii) Ultimately, through the optimization of promising materials to be identified in their pristine and nanostructured forms, to unlock multiple directions with >10x power factor improvements, enabling ZT> 4 and large-scale applicability. The project goes beyond TEs; the novel methods developed will impact widely fields that involve electronic transport, such as novel electronic materials and devices.