Abstract
Abstract : Feature sizes of semiconductor devices are expected to shrink to 70 nm in the next 10 years in order to achieve higher processing speed and memory density. In the sub-0.1-micron m regime, a number of critical issues require atomistic modeling. Large-scale parallel molecular dynamics (MD) simulations have been performed to investigate: fracture in GaAs thin films; structural transformation in GaAs nanocrystals; structural, mechanical, and vibrational properties of GaAs/InAs alloys for optoelectronic applications; inhomogeneous stress distribution in Si/Si3N4 nanopixels; oxidation dynamics of aluminum nanoclusters; and dielectric properties of high permittivity TiO2 for ultrathin gate dielectric films. Scalable software infrastructure has been developed to enable multiscale simulations of nanoelectronic devices using MD and quantum mechanical methods. Currently, MD simulations are being performed to investigate stress-driven self-limiting growth of InAs nanomesas on GaAs and nanoindentation for mechanical reliability of nanoelectronic devices.
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