Coupled transport in energy conversion devices

美国国家科学基金会建议编号CTS-0554089主要研究员步行者，格雷格附属范德比尔特大学建议标题能量转换装置中的耦合输运目前，人们对小尺度下带电和不带电能量载体之间的详细输运和相互作用知之甚少。 特别是在能量转换器件中，性能通常由电子和热传输之间的竞争决定，理解电子和声子之间的基本相互作用至关重要。 虽然注意力一直致力于表征在受限材料和纳米电子学中的电子传输的热传输，很少有研究已经进行，同时在物理上严格的方式对待这两种效果。 非平衡绿色函数（NEGF）是一种新的方法来解决耦合能量传输的挑战，在小尺度。 该方法放弃了粒子模型，有利于真正的量子解决方案的原子到微尺度的电子传输，包括相互作用与声子在高度规模的设备和结构。 除了将被研究的独特的能量转换设备外，这项工作还将通过物理上严格的模拟方法促进对新兴纳米技术和设备操作的详细预测。 关于更广泛的影响，该项目将利用高性能计算资源来实现易于处理的解决方案，并处理物理相关的应用程序。将向科学界发布计算模型和模拟工具，以进一步扩大这一努力的影响。 因此，社区可以扩展目前的工作，以考虑远远超出该奖项范围的其他物理和/或新应用。 该项目将是两名研究生智力发展的关键，技术成果将成为PI正在开发的高性能计算课程的一部分。

ABSTRACTNational Science FoundationProposal Number CTS-0554089Principal Investigator Walker, GregAffiliation Vanderbilt UniversityProposal Title Coupled transport in energy conversion deviceCurrently, little is understood about the detailed transport and interactions between charged and uncharged energy carriers at small scales. Particularly in energy conversion devices, where performance is often governed by the competition between electronic and thermal transport, understanding of fundamental interactions between electrons and phonons is critical. While attention has been devoted to characterization of thermal transport in confined materials and electron transport in nanoelectronics, little research has been performed that treats the two effects simultaneously in a physically rigorous way. Nonequilibrium Green's functions (NEGF) represents a novel approach to solving coupled energy transport challenges at small scales. The approach abandons particle models in favor of true quantum solutions for atomistic to microscale transport of electrons including interactions with phonons in highly scaled devices and structures. In addition to the unique energy conversion devices that will be studied, the effort will promote detailed prediction of the operation of emerging nanoscale technologies and devices through physically rigorous simulation approaches. With respect to the Broader Impacts, this project will leverage high-performance computing resources to achieve tractable solutions and to address physically relevant applications. Computational models and simulation tools will be released to the scientific community to further the impact of the effort. Therefore, the present work can be extended by the community to consider additional physics and/or new applications well beyond the scope of this award. The project will be key to the intellectual development of two graduate students, and the technical outcomes will be part of a course on high performance computing that is being developed by the PI.