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

最近，纳米热电器件在高性能集成电路、激光、医疗和食品冷却器等具有成本效益的嵌入式（热点）和便携式冷却应用中引起了人们的广泛关注。然而，这种新技术的效率在很大程度上依赖于：(i)微调基本材料参数（塞贝克系数、导电性和导热性），这些参数是纳米级结构-电子耦合过程的强大功能；ii)考虑几何形状、基板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，因此需要仔细的数值研究。作为对这一需求的回应，本研究的目标是设计纳米嵌入式热电冷却模块，以提高效率和在高温下工作的能力。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原子地获得，并最终将用于系统级设计和优化。多尺度仿真平台将揭示纳米尺度上可用的新自由度（如工程态密度、有效质量、结构松弛、局部无序、表面体积比、内部极化和非简并性），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，无振动和噪音，小而轻，环保安全。热电装置除应用于嵌入式和便携式冷却器外，还可作为远程通信、导航和空间飞行器放射性同位素发生器的电源，并在汽车排气系统的热清除方面具有潜在的应用前景。因此，固态热电器件将实现多样化，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，将为本科生开发高级设计项目。模拟器以及文档、教程、案例研究将在GNU公共使用许可下免费发布，教育版本（带有图形用户界面）将部署在NSF？nanoHUB.org为更广泛的社区提供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.