Multimillion Atom Simulations with NEMO 3-D

Shaikh Ahmed, Purdue University - Main Campus
Neerav Kharche, Purdue University - Main Campus
Rajib Rahman, Purdue University - Main Campus
Muhammad Usman, Purdue University - Main Campus
Sunhee Lee, Purdue University - Main Campus
Hoon Ryu, Purdue University - Main Campus
Hansang Bae, Purdue University - Main Campus
Steve Clark, Purdue University - Main Campus
Benjamin Haley, Purdue University - Main Campus
Maxim Naumov, Purdue University - Main Campus
Faisal Saied, Purdue University
Marek Korkusinski, Institute for Microstructural Sciences, National Research Council of Canada
Rick Kennel, Purdue University - Main Campus
Michael McLennan, Purdue University - Main Campus
Timothy B. Boykin, The University of Alabama Huntsville
Gerhard Klimeck, Purdue University - Main Campus

Date of this Version

6-15-2009

Acknowledgements

The work has been supported by the Indiana 21st Century Fund, Army Research Office, Office of Naval Research, Semiconductor Research Corporation, ARDA, the National Science Foundation. The work described in this publication was carried out in part at the Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration. The development of the NEMO 3-D tool involved a large number of individuals at JPL and Purdue, whose work has been cited. Drs. R. Chris Bowen, Fabiano Oyafuso, and Seungwon Lee were key contributors in this large effort at JPL. he authors acknowledge an NSF Teragrid award DMR070032.

Abstract

The rapid progress in nanofabrication technologies has led to the development of novel devices and structures which could revolutionize many high technology industries. These devices demonstrate new capabilities and functionalities where the quantum nature of charge carriers plays an important role in determining the overall device properties and performance. For device sizes in the range of tens of nanometers, the atomistic granularity of constituent materials cannot be neglected: effects of atomistic strain, surface roughness, unintentional doping, the underlying crystal symmetries, or distortions of the crystal lattice can have a dramatic impact on the device operation and performance.

Keywords

Nanostructures, Quantum dots, Strain, Band structure, Piezoelectricity, Tight binding, NEMO 3-D, nanoHUB, Rappture

 

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