Coupled transport in energy conversion devices

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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.