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IWCN 2021: Ab initio Quantum Transport Simulation of Lateral Heterostructures Based on 2D Materials: Assessment of the Coupling Hamiltonians
14 Jul 2021 | | Contributor(s):: Adel Mfoukh, Marco Pala
Lateral heterostructures based on lattice-matched 2D materials are a promising option to design efficient electron devices such as MOSFETs [1], tunnel-FETs [2] and energy-filtering FETs [3]. In order to rigorously describe the transport through such heterostructures, an ab-initio approach based...
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IWCN 2021: Computational Research of CMOS Channel Material Benchmarking for Future Technology Nodes: Missions, Learnings, and Remaining Challenges
15 Jul 2021 | | Contributor(s):: raseong kim, Uygar Avci, Ian Alexander Young
In this preentation, we review our journey of doing CMOS channel material benchmarking for future technology nodes. Through the comprehensive computational research for past several years, we have successfully projected the performance of various novel material CMOS based on rigorous physics...
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IWCN 2021: Density Functional Theory Modeling of Chemical Reactions at Interfaces
15 Jul 2021 | | Contributor(s):: Namita Narendra, Jessica Wang, James Charles, Tillmann Christoph Kubis
In this work, we introduce a DFT-based method to predict energies of solute molecules in bulk solution and in various distances to solvent/air interfaces. The solute and all solvent molecules (~1400 atoms) are explicitly considered, and their electrons solved self-consistently in density...
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IWCN 2021: How to Preserve the Kramers-Kronig Relation in Inelastic Atomistic Quantum Transport Calculations
15 Jul 2021 | | Contributor(s):: Daniel Alberto Lemus, James Charles, Tillmann Christoph Kubis
The nonequilibrium Green’s function method (NEGF) is often used to predict quantum transport in atomically resolved nanodevices. This yields a high numerical load when inelastic scattering is included. Atomistic NEGF had been regularly applied on nanodevices, such as nanotransistors....
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IWCN 2021: Interfacial Trap Effects in InAs Gate-all-around Nanowire Tunnel Field- Effect Transistors: First-Principles-Based Approach
15 Jul 2021 | | Contributor(s):: Hyeongu Lee, SeongHyeok Jeon, Cho Yucheol, Mincheol Shin
In this work, we investigated the effects of the traps, Arsenic dangling bond (AsDB) and Arsenic anti-site (AsIn) traps, in InAs gate-all-around nanowire TFETs, using the trap Hamiltonian obtained from the first-principles calculations. The transport properties were treated by nonequilibrium...
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IWCN 2021: International Workshop on Computational Nanotechnology
15 Jul 2021 | | Contributor(s):: Mincheol Shin (organizer), Sung-Min Hong (organizer), Yong-Hoon Kim (organizer), Jiwon Chang (organizer), Hoon Ryu
The International Workshop on Computational Nanotechnology (IWCN) is the 21st in the series of International Workshops, until 2015 titled "Computational Electronics" and changed to "Computational Nanotechnology" in 2017. The new name, IWCN, reflects the longstanding aim of the...
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IWCN 2021: Multiscale Modeling and Simulation of Advanced Photovoltaic Devices
14 Jul 2021 | | Contributor(s):: Yongjie Zou, Reza Vatan Meidanshahi, Raghuraj Hathwar, Stephen M. Goodnick
The introduction of new materials, device concepts and nanotechnology-based solutions to achieve high efficiency and low cost in photovoltaic (PV) devices requires modeling and simulation well beyond the current state of the art. New materials and heterojunction interfaces require atomistic...
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IWCN 2021: Quantum Transport Simulation on 2D Ferroelectric Tunnel Junctions
15 Jul 2021 | | Contributor(s):: Eunyeong Yang, Jiwon Chang
In this work, we consider a simple asymmetric structure of metal-ferroelectric-metal (MFM) FTJs with two different ferroelectric materials, Hf0.5Zr0.5O2(HZO) and CuInP2S6(CIPS), respectively. To investigate the performance of FTJs theoretically, we first explore complex band structures of HZO...
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IWCN 2021: Recursive Open Boundary and Interfaces Method for Material Property Predictions
14 Jul 2021 | | Contributor(s):: James Charles, Sabre Kais, Tillmann Christoph Kubis
In this presentation, we show that assuming periodicity elevates a small perturbation of a periodic cell into a strong impact on the material property prediction. Periodic boundary conditions can be applied on truly periodic systems only. More general systems should apply an open boundary...
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IWCN 2021: Simulation of Ballistic Spin-MOSFET Devices with Ferromagnetic Channels
15 Jul 2021 | | Contributor(s):: Patrizio Graziosi, Neophytos Neophytou
In this work, using the semiclassical top-of-the-barrier FET model, and a spin dependent contact resistance model derived from, we explore the operation of a spin-MOSFET that utilizes such ferromagnetic semiconductors as channel materials, in addition to ferromagnetic source/drain contacts.
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IWCN 2021: Thermoelectric Properties of Complex Band and Nanostructured Materials
14 Jul 2021 | | Contributor(s):: Neophytos Neophytou, Patrizio Graziosi, Vassilios Vargiamidis
In this work, we describe a computational framework to compute the electronic and thermoelectric transport in materials with multi-band electronic structures of an arbitrary shape by coupling density function theory (DFT) bandstructures to the Boltzmann Transport Equation (BTE).
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Lecture 5: NEGF Simulation of Graphene Nanodevices
23 Sep 2009 | | Contributor(s):: Supriyo Datta
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Nanoelectronic Modeling Lecture 02: (NEMO) Motivation and Background
25 Jan 2010 | | Contributor(s):: Gerhard Klimeck, Dragica Vasileska
Fundamental device modeling on the nanometer scale must include effect of open systems, high bias, and an atomistic basis. The non-equilibrium Green Function Formalism (NEGF) can include all these components in a fundamentally sound approach and has been the basis for a few novel device...
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Nanoelectronic Modeling Lecture 03: nanoHUB.org - Online Simulation and More
25 Jan 2010 | | Contributor(s):: Gerhard Klimeck
This presentation provides a brief overview of the nanoHUB capabilites, compares it to static web page delivery, highlights its technology basis, and provides a vision for future cyberinfrastructures in a system of federated HUBs powered by the HUBzero.org infrastructure.
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Nanoelectronic Modeling Lecture 22: NEMO1D - Motivation, History and Key Insights
07 Feb 2010 | | Contributor(s):: Gerhard Klimeck
The primary objective of the NEMO-1D tool was the quantitative modeling of high performance Resonant Tunneling Diodes (RTDs). The software tool was intended for Engineers (concepts, fast turn-around, interactive) and Scientists (detailed device anaysis). Therefore various degrees of...
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Nanoelectronic Modeling Lecture 33: Alloy Disorder in Bulk
04 Aug 2010 | | Contributor(s):: Gerhard Klimeck, Timothy Boykin, Chris Bowen
This presentation discusses disorder in AlGaAs unstrained systems in bulk. Bandstructure of an ideal simple unit cellWhat happens when there is disorder?Concept of a supercellBand folding in a supercellBand extraction from the concept of approximate bandstructureComparison of alloy disorder with...
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Nanoelectronic Modeling: From Quantum Mechanics and Atoms to Realistic Devices
25 Jan 2010 | | Contributor(s):: Gerhard Klimeck
The goal of this series of lectures is to explain the critical concepts in the understanding of the state-of-the-art modeling of nanoelectronic devices such as resonant tunneling diodes, quantum wells, quantum dots, nanowires, and ultra-scaled transistors. Three fundamental concepts critical to...
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Nanoelectronic Modeling: Multimillion Atom Simulations, Transport, and HPC Scaling to 23,000 Processors
07 Mar 2008 | | Contributor(s):: Gerhard Klimeck
Future field effect transistors will be on the same length scales as “esoteric” devices such as quantum dots, nanowires, ultra-scaled quantum wells, and resonant tunneling diodes. In those structures the behavior of carriers and their interaction with their environment need to be fundamentally...
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NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology
10 Feb 2011 | | Contributor(s):: Mark Lundstrom
Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.
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NEMO3D User Guide for Quantum Dot Simulations
29 Nov 2011 | | Contributor(s):: M. Usman, Gerhard Klimeck
NEMO 3D is a large and complex simulator; and understanding of its source code requires considerable knowledge of quantum mechanics, condensed matter theory, and parallel programming.