Program Overview

1
The Science and Technology ofNano/Molecular
ElectronicsTheory, Simulation, Experimental
Characterization

• Program Overview

Reed and Tour Scientific American, June 2000
2
Objectives

• Develop the underlying theory and the
  physics-based
• simulation approaches to treat small
  electronic devices
• of any kind.
• Develop the large-scale computing
  approaches necessary to to simulate nano /
  molecular scale electronic devices.
• Deploy a distributed infrastructure to
  facilitate the development
• of new simulation approaches and their use
  by device designers
• and other experimentalists.
• Work with experimentalists to verify models,
  validate approaches,
• and explore devices.

3
Team
1) Stevens Institute of Technology -H. Cui
and N. Horing 2) University of Virginia
-B. Gelmont 3) University of South Carolina
-J. Seminario 4) North Carolina State
University -C. Kelley 5) Yale University
-M. Reed
6) Purdue University -M. Lundstrom, S.
Datta, J. Fortes 7) University of Illinois
-U. Ravaioli 8) Northwestern University
-M. Ratner 9) University of California SB
-S. Allen in collaboration with I.
Foster, Argonne National Laboratory
4
Research Work units
4) Experimental Verification Molecular
devices Terahertz RTDs
1) Molecular Electronics molecular
heterostructures
3) High- Performance Computing Computing portal
clusters on the grid
2) Nanoscale Electronics III-V nanodevices
5
Research Work units
1) Molecular Electronics Ratner Seminario
3) High- Performance Computing Fortes / Foster
Reed
4) Experimental Verification
Kelley
Datta
2) Nanoscale Electronics Horing Gelmont
Cui Lundstrom Ravaioli
Allen
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1) Molecular Electronics
Objectives
work with experimentalists to explain
molecular I-Vs and explore molecule/semiconduc
tor heterojunctions by simulation
Approach
NEGF with ab initio electronic structure
Level of effort
2.5 faculty, 3 students/year
Links to other thrusts
experimental verification / nanoscale devices
/ large-scale computing
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2) Nanoscale Electronics
Objectives
develop simulation approaches for III-V
nanodevices THz transistors and RTDs, SETs,
and quantum devices
Approach
a hierarchy of approaches from PDEs, Monte
Carlo, Wigner function and NEGF
Level of Effort
4 faculty, 5 students/year
Links to other thrusts
experimental verification / large-scale
computing / molecular electronics
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3) Large-Scale Computing
Objectives
develop parallel computing approaches for
Monte Carlo, Wigner function, and NEGF
simulations and a software infrastructure to
facilitate access to applications that utilize
high-performance computing resources
Approach
PC clusters including access through the
PUNCH network computing infrastructure
Level of effort
3.5 faculty, 2 students / year
Links to other thrusts
experimental verification / nanoscale
electronics / molecular electronics
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4) Experimental Verification
Objectives
work with the modeling and simulation teams to
explore and understand devices and to verify
models
Approach
III-V terahertz oscillators nitroamine
molecules in nanopores
Support
2 faculty, 2 students / year
Links to other thrusts
nanoscale electronics / molecular electronics
/ large-scale computing
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Leverage

• Related funding from DoD agencies totaling 6.2M
• Related funding from NSF, NASA, NIH, and other
  federal agencies totaling 3.5M
• Related funding from private sector (such as
  semiconductor industry) totaling 1.9M

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Program Management
Program Manager D. Woolard
Executive Committee H.L. Cui (PI) M.S.
Lundstrom M. Ratner
Nanoscale Electronics Cui Horing Gelmont Lundstrom
/ Datta Allen
Molecular Electronics Datta Ratner Seminario Reed
Large-Scale Computing Lundstrom Cui Ravaioli Forte
s / Foster Kelley
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Partnership and Collaborations

• Government Labs
• NRL, ARL, AFRL, and NAVAIR
• NASA Ames, JPL
• NIST, Argonne, Sandia
• Industry
• Lucent, Intel, Anadigics
• Agere, Agilent, and Motorola

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Integrative Activities

• Resident Numerical Analyst (Tim Kelley)
• Seminars and exchanges to promote interactions
• the nanoHUB and PUNCH
• Dedicated WEB site
• Annual Conference in conjunction with annual
  program
• review (at Stevens, Purdue, UCSB)