SHF: SMALL: Embedded Cooling of High-Performance ICs Using Novel Nanostructured Thermoelectrics: Multiscale Software Development and Device Optimization

近年来，纳米热电器件因其在高性能集成电路、激光器、医疗和食品冷冻机等领域的高性价比嵌入式(热点)和便携式冷却应用而备受关注。然而，这种新技术的效率在很大程度上取决于：(I)微调基本材料参数(塞贝克系数、电导率和热导率)，这些参数是纳米级结构-电子耦合过程的强大功能；以及ii)考虑几何结构、衬底和接触的系统级优化。这些关键和具有挑战性的任务尚未得到充分的解决和实验评估，因此，需要进行仔细的数字调查。作为对这一需求的回应，本研究的目标是设计纳米级嵌入式热电冷却模块，提供更高的效率和在高温下运行的能力。为此，将集成一个多尺度模拟器，其中材料和器件参数将使用第一性原理和分子动力学模拟以原子方式获得，并最终用于系统级设计和优化。多尺度仿真平台将展示纳米级的新自由度(如工程态密度、有效质量、结构松弛、局域无序、表面积与体积比、内部极化和非简并)，并为提高热电系统的效率和可靠性创造变革性的设计路线。热电技术提供高功率密度和快速响应，无振动和噪声，体积小，重量轻，环境安全。除了在嵌入式和便携式冷却器中的应用外，热电器件还被用作远程通信、导航和空间飞行器的放射性同位素发生器的电源，在汽车排气系统的热回收方面具有潜在的应用前景。因此，固态热电材料将实现多样化，并有助于维持全球半导体市场的增长。该项目还包括重要的教育和外联活动。研究生将从事软件开发、集成和数据分析。此外，还将为本科生开发高级设计项目。该模拟器以及文档、教程和案例研究将根据GNU公共使用许可证免费分发，教育版本(带有图形用户界面)将部署在美国国家科学基金会S NanHUB.org上，供更广泛的社区使用，用于研究和课堂教学活动。

Recently, nano-enabled thermoelectric devices have attracted much attention for cost-effective embedded (hot spot) and portable cooling applications such as in high-performance integrated circuits, lasers, and medical and food chillers. However, efficiency of this novel technology, to a large extent, relies on: (i) Fine-tuning the basic material parameters (Seebeck coefficient, electrical conductivity, and thermal conductivity) that are strong function of coupled structural-electronic processes at the nanoscale; and ii) System-level optimization considering the geometry, substrates, and contacts. These critical and challenging tasks have not yet been fully addressed and assessed experimentally and, therefore, demand a careful numerical investigation. As a response to this need, the goal of this research is to design nano-enabled embedded thermoelectric cooling modules offering improved efficiency and the ability to be operated at high temperature. For this purpose, a multiscale simulator will be integrated, where the material and device parameters will be obtained atomistically using first-principles and molecular dynamics simulations and will eventually be used in the system level design and optimization. The multiscale simulation platform will expose new degrees-of-freedom available at nanoscale (such as engineering density-of-states, effective mass, structural relaxation, localized disorder, surface-to-volume ratio, internal polarization, and non-degeneracy) and create transformative design routes for boosting efficiency and reliability of thermoelectric systems.Thermoelectric technology offers high power density and fast response, is vibration and noise free, small and lightweight, and environmentally safe. Besides applications in embedded and potable coolers, thermoelectric devices are used as power sources for remote telecommunication, navigation, and radioisotope generator for space vehicles, and has potential promise in heat scavenging in vehicle exhaust system. Solid-state thermoelectrics will thus diversify and help sustain the growth in the global semiconductor market. The project also encompasses significant education and outreach activities. Graduate students will be engaged in software development, integration, and data analysis. In addition, senior design projects will be developed for undergraduate students. The simulator, along with the documentation, tutorials, case studies, will be freely distributed under the GNU public use license and an educational version (with a graphical user interface) will be deployed on NSF?s nanoHUB.org for the broader community for use in research and class-room teaching activities.