A Framework of Algorithms & Simulator for Quantum Mechanical Modeling of Nanodevices

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Objective: The proposed research seeks to develop novel algorithms and a simulator to quantummechanically model nanoscale devices in both two and three-dimensions. Algorithms will be developed to model both the dc and ac current response. The focus of the proposed work is on a broad range of nanodevice structures within the effective mass and tight binding approaches. Examples of these structures include devices based on carbon nanotubes, graphene, silicon nanowires and quantum well superlattices.Intellectual merit: The proposed work combines the expertise of co-PIs from electrical engineering and applied mathematics departments to probe the physics of nanodevices accurately and efficiently using the Green?s function approach. The developed algorithms will be applicable to devices in the areas of low power / voltage and energy applications. Further, the approach has the potential for a significant improvement in the simulation speed over current widely used approaches for steady state simulations with decoherence.Broader impacts: The proposed research will involve training of both graduate and undergraduate students in methods to model nanodevices and the study of their underlying device physics. We will make an effort to involve female students and students from underrepresented groups. Both electrical engineering courses on devices and an applied mathematics course on high performance computing will leverage this research to explore nanodevices and algorithms respectively. Outreach to high school students will occur by interactions to illustrate the role of modeling and simulation in discovery and technology development.