Atomistic Nanoelectronic Simulation through nanoHUB.org James Fonseca and Gerhard Klimeck Network for Computational Nanotechnology, Purdue University West Lafayette, Indiana, USA 6th Virtual Nanotechnology Poster Conference Abstract The nanoelectronic modeling software, NEMO5, developed in Klimeck’s iNEMO research group computes strain, phonon spectra, electronic band structure, charge density, charge current, and other properties of nanoelectronic devices using the tight binding approach implemented with NEGF to model nanoelectronic devices at the atomic level. nanoHUB.org is a cyberinfrastructure for nanotechnology research which hosts thousands of resources including presentations, online courses, and simulation tools and is run by the Network for Computational Nanotechnology at Purdue, of which the PI is the director. Through a web browser, users can run simulation tools which are powered by Purdue University’s computational resources. There are 9 nanoHUB.org simulation tools powered by NEMO5 and predecessors that have been used to run 420,000 simulations by over 2,800 users. These tools include simulations of quantum transport and quantum dots as well as education-focused tools such as a crystal viewer and Brillouin zone viewer. NEMO5 source code and support materials are also available through nanoHUB.org. Additionally, nanoHUB.org is free to use and any researcher or student can upload their own materials and tools to reach nanoHUB.org’s 300,000+ users.
Quantum Dot Lab • Compute the eigenstates of a particle in a box of various shapes including domes, pyramids and multilayer structures. • https://nanohub.org/tools/qdot
• Effective mass and tightbinding • Variety of flexible geometries -boxes, cylinders, pyramids, and multilayer structures composed of substrate, wetting layer, quantum dot and capping layer.
• Simulations run on Purdue’s clusters • Interactive visualization of wavefunctions, strain, energy states, optical absorption, etc. • Share your simulation session with other nanoHUB users
iNEMO Tools on nanoHUB.org
• Band Structure Lab https://nanohub.org/res ources/bandstrlab • Computes the electronic and phonon structure of various materials in the spatial configuration of bulk , quantum wells and wires • Nanowire https://nanohub.org/res ources/omenwire • Simulate 3D nanowire transport in the effective mass approximation with phonon scattering and 3D Poisson selfconsistent solution • Crystal Viewer https://nanohub.org/res ources/crystal_viewer • Visualize different crystal lattices and planes • 1D Heterostructure https://nanohub.org/res ources/1dhetero • Poisson-Schrödinger Solver for 1D Heterostructures • Resonant Tunneling Diode Simulation with NEGF https://nanohub.org/res ources/rtdnegf • Simulate 1D RTDs using NEGF. • OMEN Nanowire https://nanohub.org/res ources/omenwire • Full-band 3D quantum transport simulation in nanowire structure • OMEN_FET https://nanohub.org/res ources/omenhfet • Simulates High Electron Mobility Transistor (HEMT), single-gate MOSFET, and double-gate MOSFET in effective mass approximation • Brillouin Zone Viewer https://nanohub.org/res ources/brillouin • Visualize Brillouin zones of different crystals and different unit cells
Core capabilities of NEMO5 • • • • • • • • • •
Atomic-resolution calculation of nanostructure properties Electronic structure using the tight-binding model Strain relaxation Phonon modes Selfconsistent Schrödinger-Poiss on calculations Quantum transport K.p method Incoherent scattering Wide array of materials: Si, III-V, 2D materials, metals, metal/semiconductor interfaces Flexible structure creation with common templates • Nanowires • UTBs • TFETs
Interested in more nanoHUB.org? Check out poster “P16-35 The Materials Science Community on nanoHUB” by T. Faltens and A. Strachan.
Institute for NanoElectronic MOdelling We’re always interested in speaking with talented students to join our group
https://nanohub.org/groups/inemo/
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