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

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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.