Atomistic simulation of realistically sized nanodevices using NEMO 3-D - Part I: Models and benchmarks

Device physics and material science meet at the atomic scale of novel nanostructured semiconductors, and the distinction between new device or new material is blurred. Not only the quantum-mechanical effects in the electronic states of the device but also the granular atomistic representation of the underlying material are important. Approaches based on a continuum representation of the underlying material typically used by device engineers and physicists become invalid. Ab initio methods used by material scientists typically do not represent the band gaps and masses precisely enough for device design, or they do not scale to realistically large device sizes. The plethora of geometry, material, and doping configurations in semiconductor devices at the nanoscale suggests that a general nanoelectronic modeling tool is needed. The 3-D NanoElectronic MOdeling (NEMO 3-D) tool has been developed to address these needs. Based on the atomistic valence force field and a variety of nearest neighbor tight-binding models (e.g., s, sp(3) s*, and sp(3)d(5)s*), NEMO 3-D enables the computation of strain and electronic structure for more than 64 and 52 million atoms, corresponding to volumes of (110 nm)(3) and (101 nm)(3), respectively. The physical problem may involve very large scale computations, and NEW 3-D has been designed and optimized to be scalable from single central processing units to large numbers of processors on commodity clusters and supercomputers. NEMO 3-D has been released with an open-source license in 2003 and is continually developed by the Network for Computational Nanotechnology (NCN). A web-based online interactive version for educational purposes is freely available on the NCN portal (http://www.nanoHUB.org). In this paper, theoretical models and essential algorithmic and computational components that have been used in the development and successful deployment of NEMO 3-D are discussed.