Computational Engineering of Thermoelectric Materials with Complex Electronic Structures (COMPLEXthermMA)

热电（TE）材料通过将大量废热转化为有用的电能，为能量收集和自供电技术提供了巨大的机会。然而，即使最近在材料合成方面取得了进展，最先进的TEs的效率仍然很低，其优点值为ZT~1-2。ztb>2的例外情况正在出现。这个低ZT问题的核心部分是高性能te的发现和优化所面临的巨大挑战，这需要探索材料、合金和纳米结构的巨大设计空间。其中最有希望的是具有复杂的能带结构和非常规的电子输运特性。模拟可以提供指导，但最先进的方法过于简化，无法管理所涉及的巨大复杂性，因此提供的预测能力较弱，不可避免地剥夺了有意义的指导领域。为了推动这一探索并推动该领域超越最先进的水平，该项目设定了以下雄心勃勃的目标：i)开发新颖的方法和先进的模拟器，这大大提高了我们在复杂带结构材料、其衍生物和纳米结构中模拟和理解电子和TE输运的能力。创新的可扩展方法将第一原理的准确性与经验方法的灵活性和数值效率联系起来。ii)获得关于最佳波段工程的新的可靠见解，从而彻底改变te的识别方式和高通量研究的进行；iii)最终，通过优化有前途的材料，以其原始和纳米结构的形式被识别，以>0倍的功率因数改进解锁多个方向，使ZT> 4和大规模适用性。这个项目超越了TEs；所开发的新方法将广泛影响涉及电子传输的领域，例如新型电子材料和器件。

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.