Advanced Nanoscale Simulation Tools
Advanced Materials Design & Nanoelectronic Devices
Sunday May 7, 2006, 8:00 am - 6:00 pm, Boston, MA
Core Challenges on the Nanoscale
Nanostructured materials are defined as materials with a constituent
dimension less than 100nm (0,0001mm) in at least one dimension.
For traditional materials, the microstructure that can be seen
under a conventional light microscope and the composition, i.e. the
weight fractions of the different elements in the mixture, determine
For nanostructured materials, the exact composition, i.e. what
atomic species are present, and configuration, i.e. where the atoms and
sometimes even electrons are exactly located on the atomic scale,
determine the materials properties. Examples include the exact contact
structure between leads and molecules in molecular electronic devices.
Conventional tools, such as light microscopy, X-ray diffraction, and
mass spectrometry, cannot deliver such information. Combinations of
atomic-level modeling and atomic-resolution characterization by
analytical electron microscopy have shown the most promise in this area
Fabrication - Process Modeling
For traditional materials, average properties, such as
concentrations in continuum, or phase-field modeling, and equilibrium
thermodynamics, using phase diagrams and diffusivity properites, are
sufficient to model the evolution of a material during processing.
For nanostructured materials, single atoms need to be traced
during the processing to predict the final structure and its properties.
However, traditional atomic-level techniques, such as molecular
dynamics, are only capable of following a few atoms reliably for times
on the order of nanoseconds, i.e. not long enough for most processing
The recent development of new techniques such as transition-state-theory
based methods, accelerated dynamics, such as “Hyper-MD”, and
physics-based Monte Carlo methods, get around this problem and enable
nanoscale process modeling.
For traditional materials, the properties are determined by their
microstructure and composition. The structure-property relationships are
in many cases still poorly understood from a fundamental point of view,
but a vast body of experience and theory exists how to change the
structure to improve the properties.
For nanostructured materials, the structure-property relationships can
only be found on the atomic level and with no background experience to
indicate what to expect. An example is the scaling relationship between
physical dimensions and electron transport in nanoelectronics devices
which strongly differs from those of conventional devices.
The theory that is currently being developed is less heuristic and more
fundamental than for traditional materials. This opens the chance of
designing and understanding materials more reliably with the help of
For traditional materials, revolutionary new materials are in most cases
discovered by accident. Most of the “design” work is spent on
incremental improvement of known types of materials by, e.g., by
alloying it with various amounts of impurities.
For nanostructured materials, computational design of hypothetical new
materials is possible, including the study of stability and prediction
of properties. In combination with a mature materials synthesis
facility, completely new materials can be virtually designed and
Electron Transport on the Nano-Scale
Traditional transport models for semiconductor devices treat electrons
and holes as classical particles or a classical carrier gas. A vast
software resource exists for the modeling of semiconductor devices using
such classical approaches.
As the device lengths decrease down to the nanometer scale, the
boundaries between device and material become blurry. Quantum mechanical
effects of the underlying material structure dominate device
characteristics. Quantum mechanical treatments for carrier transport and
materials need to be married. This is the domain where materials
science meets device engineering.
Besides exciting novel capabilities and opportunities, nanostructured
materials pose a number of challenges that were not present in the field
of traditional materials science. Whereas trial-and-error engineering
was a successful approach for most of the traditional materials
development, this is difficult in the field of nanoscale materials,
where fundamental understanding on the atomic level is required for
successful materials design. In this context, computer modeling poses
incredible new chances to support new materials development for targeted
design and fast time-to-market products.
This is an intermediate level course suitable for anyone interested in
computational materials design of nanoelectronics devices.
We will introduce the area of simulation techniques and tools on the
nanoscale level and discuss applications and approaches with focus on
advanced materials design and nanoscale engineering for nanoelectronics
devices. We will address core areas of nanoscale computation, including
computer-assisted characterization, nanoscale process modeling, and
structure-property relationships for properties such as conductance,
which governs electron transport. We will also discuss methods for
‘computational alchemy’, which means computational design of
new materials with sets of desired properties.
Hands-on Case Studies
Hands-on case studies will be part of the course. Detailed step-by-step
instructions and all necessary software will be provided.
To participate, please bring a laptop with Microsoft Windows operating
On completion of the course, you will be
- Familiar with the challenges in the design of nanostructured materials and of nanoelectronics devices
- Able to assess the role that materials computation can play to meet these challenges
- Familiar with strategies, methods, and programs for such computations and the availability of appropriate software
- Familiar with successful applications of nanoscale simulation tools and how they can serve as templates for your applications
- What Makes a Material ‘nano’?
- The Role of Surfaces and Interfaces
- Importance of Modeling for Nanomaterials
- Nanoscale Challenges for Modeling and Simulation
Review of Single-scale Nanoscale Simulation and Modeling Methods
- Classical Molecular Dynamics Simulations
- Electronic-structure Methods with Focus on Ab-Initio Calculations
- Monte Carlo Simulations
- Mesoscopic Methods
- Continuum Methods
Case Studies: Simulating Simple Nano-systems
- Concept of Simulation-assisted Nanoscale Characterization
- Candidate-structure Selection
- Simulation Methods to extract atomic-scale Information - from not
necessarily atomic-resolution - experimental techniques such as TEM images,
EELS and XPS spectra, or Raman and infrared spectra
Case Studies: Nanoelectronics Devices
Fabrication - Process modeling
- Concept of Nanoscale Process Modeling
- Multiscale and Atomic-scale Process Modeling
- Ab-initio to Continuum
- Ab-initio to Monte Carlo
- Accelerated Dynamics Methods
Case Studies: Molecular Electronics and Nanoelectronics Devices
Structure-Property Relationships in Nanoelectronic Devices
- Concept of Nanoscale Property Simulation:
- Calculation of spatially resolved band structures
- Identification of traps and charged defects
- Electron transport from electronic structure calculations
Case Studies: Nanoelectronics Devices &mdash CNT transistors and others
- Concept of ‘Computational Alchemy’
- Free Energies as Measure of Stability
- Property Calculations: Mechanical, electronic, and optical
- Optimization Techniques to find materials with the optimum properties
Case Studies: Computer-assisted Materials Design
Wolfgang Windl, Ph.D., Associate Professor at the Ohio State University,
Columbus, USA. Professor Windl works in the area of Nanoscale Computational
Materials Science. His field of expertise is in the area of atomistic
simulations, especially within density-functional theory. Currently, he works on
nanostructured interfaces and molecule-surface interactions of semiconductor
device systems. Previously, he spent four years with Motorola, first as Senior
Staff Scientist in Motorola's Computational Materials Group at Los Alamos
National Laboratory, and later as a Principal Staff Scientist in the Digital DNA
Laboratories in Austin, Texas, where he was working in the area of multiscale
modeling of semiconductor processing. Before that, he held postdoctoral
positions at Los Alamos National Laboratory and Arizona State University. He
received his diploma and doctoral degree in physics from the University of
Regensburg, Germany. Wolfgang Windl is on the editorial board of the Journal of
Computational Electronics and the Journal of Theoretical and Computational
Nanoscience. Among others, he has been Chairman of the International Conference
on Computational Nanoscience (www.nsti.org) and is recipient of 1998 and 1999
Patent and Licensing Awards from Los Alamos National Laboratory for his
contributions to the molecular modeling code CLSMAN. He has given more than 30
invited talks at international conferences and research institutions and has
been awarded twice the “Best Teacher” recognition of the Department
of Materials Science and Engineering at The Ohio State University.
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Nanotech Impact Workshop Course Fee
Who Should Attend
These introductory - to intermediate - level courses are suitable for: Managers,
Practicing Engineers, Industrial Scientists, on a decision-making level,
Executives seeking strategic planning insight, Policy Makers with some technical
background, and Academic Researchers developing a strong nano program.
- Courses run Sunday May 7, 2006 from 8:00 am to 6:00 pm
- You may only attend a single course — please select it during registration
- Cancellations made by April 14, 2006 will be refunded less a $100.00 processing fee. Cancellations after April 14, 2006 are non-refundable.
- You may transfer your registration to another person at no charge prior to May 1, 2006. After May 1 no changes may be made.
- The running of all courses is dependent upon a minimum of 6 registrants.
- NSTI is not responsible to any instructor cancellations and subsequent changes in the program, but will make every effort to provide alternate content in the event of a cancellation.
- To register for a course, please follow the registration link.
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