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

复杂电子结构热电材料的计算工程（COMPLEXthermMA）

• 批准号: EP/X02346X/1
• 负责人: Neophytos Neophytou
• 金额: $ 219.59万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX02346X%2F1
• 关键词: Computational; Engineering; Thermoelectric; Materials; Complex

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.

热电（TE）材料可以通过将大量的废热转化为有用的电力，为能量收集和自供电技术提供巨大的机会。然而，即使在材料合成方面取得了最新进展，现有技术TE的效率仍然很低，优值ZT~1-2。ZT > 2的微生物正在出现。这个低ZT问题的核心部分是发现和优化高性能TE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。其中最有前途的具有复杂的能带结构和非常规的电子输运功能。模拟可以提供指导，但最先进的方法过于简单，无法管理所涉及的巨大复杂性，因此提供了弱预测能力，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，这将大大提高我们对复杂能带结构材料及其衍生物和纳米结构中的电子和TE输运进行建模和理解的能力。创新的可扩展方法将在第一原理的准确性与经验方法的灵活性和数值效率之间架起一座桥梁。ii）获得关于最佳能带工程的新的和可靠的见解，从而彻底改变TE的识别和高通量研究的方式; iii）最终，通过优化有前途的材料以其原始和纳米结构形式识别，以解锁多个方向，功率因数提高> 10倍，实现ZT> 4和大规模适用性。该项目超越了技术教育;所开发的新方法将广泛影响涉及电子输运的领域，如新型电子材料和器件。

项目成果

The Role of Electronic Bandstructure Shape in Improving the Thermoelectric Power Factor of Complex Materials

• DOI: 10.1021/acsaelm.3c00887
• 发表时间: 2023-11
• 期刊: ACS Applied Electronic Materials
• 影响因子: 4.7
• 作者: P. Graziosi;N. Neophytou