The Future of Computing

T. Kerdcharoen, T. Osotchan, T. Srikhirin and U. Robkob

Capacity Building Center for Nanoscience and

Nanotechnology
Department of Physics, Faculty of Science
Mahidol University

Overview
On
Nanotechnology

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 Nanometer = 1/1,000,000,000 meter

micrometer
millimeter

1.74 meter
nanometer
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Nanotechnology
The Founder’s Point of View
There is plenty of room at the
bottom
-- Special Lecture in 1959 --
“The principles of physics, as far as I can see, do
not speak against the possibility of maneuvering
things atom by atom. It is not an attempt to
violate any laws; it is something, in principle,
that can be done; but in practice, it has not been
done because we are too big”

Richard Feynman The problems of chemistry and biology

can be greatly helped if our ability to
Nobel Prize in Physics, 1965
see what we are doing, and to do things
on an atomic level, is ultimately
developed---a development which I
think cannot be avoided.
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 Nanotechnology
The Nobel Prize Winner’s Point of View

“Nanotechnology has given us the tools to play with

the ultimate toy box of nature - atoms and
molecules. Everything is made from it. The
possibilities to create new things appear limitless.”

Horst Stormer (Nobel Prize in Physics 1998)

Lucent Technologies

Nanotechnology
The Nobel Prize Winner’s Point of View

“Nanotechnology is the builder‘s final

frontier.”

Richard Smalley (Nobel Prize in Chemistry 1996,

Discovery of Bucky Ball) Rice University

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Nanotechnology
The Nobel Prize Winner’s Point of View

“Nanotechnology is the way of ingeniously controlling

the building of small and large structures with
intricate properties; it is the way of the future, a
way of precise, controlled building, with
incidentally, environmental benignness built in by
design.”

Roald Hoffmann (Nobel Prize in Chemistry)

Cornell University

Picture from NASA

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Nanotechnology
The Futurist‘s Point of View

1800-1900: 1st Industrial Revolution

Automation Age
1900-1950: Quantum Revolution
Atomic Age
1950-2000: IT Revolution
Electronic Age
2000-2050: Biotech Revolution
Genomic Age
2050-2100: 2nd Industrial Revolution
Nano Age

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Nanotechnology
Our Own Point of View
“A new playground where physics, chemistry, biology,
computer science, materials science, electrical engineering
and mechanical engineering converge”

Tanakorn Osotchan Termsak Srikhirin

Semiconductor Physics Materials Science

Teerakiat Kerdcharoen Udom Robkob

Molecular Computation Quantum Physics

Wannapong Triampo
Statistical Physics

What is Nanotechnology

“Capability to manipulate, control,

assemble, produce and manufacture
things at atomic precision”

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What is Nanoscience

“Knowledge and understanding of

behavior and phenomena of the
nanoscale world”

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The Importance of Scale

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Types of Technology
Bulk Technology
- Top-Down technology
- Every human technology including
microelectronics
- No atomic resolution

Molecular Technology

- Bottom-Up technology
- All life technologies, i.e. proteins, DNA, cell
- Atomic resolution
- This is “Nanotechnology”

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Human & Life Technologies Comparison

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Nanosystem: How Small & How Big ?

Ú Nanosystem has a length scale between

0.1-100 nanometer
Ú A nanoscale cube (L=100 nm) has
approximately 1 billion atoms

At the Bottom of Nanoscale (0.1 nm)

Ú Hydrogen atom is the only exactly described
nanosystem

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Perspectives
for
Future Computation

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 Moore’s Law
Gordon Moore
Co-Founder of Intel Corp.

Ú CPU is doubled in performance every 18 months

Ú The feature size for device in a semiconductor chip is

decreasing by a factor of 2 every one and a half year

Ú The number of transistors the industry would be able to

place on a computer chip would double every 1.5 years

Cost of constructing a new Fabs will double every

3 years
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Living on the Moore’s Curve

MITRE Corp 18
 Candidates for Future Computing

Ú Mechanical Nanocomputing
Ú Electronic Nanocomputing
Ú Chemical / Biochemical Nanocomputing
Ú Quantum Computing

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Mechanical Nanocomputer

Ú The first mechanical computer was designed by Charles Babbage

(Cambridge University) in 1837 called “Difference Engine No. 1”

Ú K. Eric Drexler proposed a design of mechanical nanocomputer

based on rods and gears made of molecules in 1988.

Pictures from Acc. Chem. Res. 34 (2001) 445.

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 Electronic Nanocomputer

Ú Continue a miniaturization of current electronic computer

Ú Elementary components are based on soft materials, i.e. organic

molecules, semiconducting polymers or carbon nanotubes, instead of
inorganic solid-state materials

Ú Use only 1 or few electrons instead of billion electrons

Ú Use “self assembly” or other patterning techniques instead of

photolithography

NASA

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Chemical Nanocomputer

Ú Computing is based on chemical reactions (bond breaking and

forming)

Ú Inputs are encoded in the molecular structure of the reactants and

outputs can be extracted from the structure of the products

Ú Adleman proposed “DNA computing” in 1994 for solving

Hamilton’s path problem

Picture from http://www.englib.cornell.edu/scitech/w96/DNA.html

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 Quantum Computer

Ú Based on proposals by Bennett, Deutsch and Feynman in 1980s

Ú Use quantum bit (qubit) from the physical properties of materials,

i.e. spin state, polarization.

Ú Parallelism in Nature

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Paradigm Shift on Future Computing

Ú From VLSI-based computer (Single Complex System) to less

complex ultra-small computing units interconnected as networks, i.e.
like in neural networks system (Complex of Simple Systems)

Ú Nanocomputers will be embeded in almost everywhere

Ú From universal computer (Turing Machine) to more task-specific

computer interconnected to do universal jobs (Cellular Machine)

Ú Matter as Software (Computing is Physical)

Ú Hybrid System

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Hybrid System

Ú Integration between Silicon and Carbon systems

Ú Life and Non-Life Integration
Ú Mechanical, Electronic, Chemical and Quantum Integration

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Moletronics
(Molecular Electronics)

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 Problems of Present Electronics

When devices become smaller …..

Ú Avalanche breakdown from high electric field over a short distance
(electrons run off track)
Ú Heat dissipation
Ú Vanishing bulk properties and non-uniform doping
Ú Quantum tunnelling in depletion region
Ú Electron leak through thin oxide layer

Picture from MITRE Corp

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Timeline in Moletronics
Ú 1974: Aviram & Ratnet proposed a design of molecular rectifier
Ú 1977: Discovery of conductive polymer
Ú 1987: Kodak developed Organic Light Emitting Diode
Ú 1996: Demonstration of conduction in molecule
Ú 1997: Discovery of molecular diode
Ú 1998: IC from polymer
Ú 1999: Molecular switch
Ú 2000: Dip-Pen nanolithography

KODAK

© Nature Magazine
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Dip-Pen Nanolithography

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Elements of Moletronics Circuit

Basic component of moletronics circuit are:

Ú Molecular Wire
Ú Molecular Diode
Ú Molecular Switch

Picture form MITRE Corp

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 Candidates for Molecular Wire

Ú Carbon Nanotube
Ú Conductive polymer
Ú DNA
Ú Metal nanowire ???

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Computational Tools:
Weapons of the Designer

Ú Numerical Simulation Ú Structural information

Ú Energetics
- Molecular mechanics Ú Dynamical properties
- Molecular dynamics Ú Thermodynamic properties
- Monte Carlo simulation Ú Electronic structure
- Ab initio molecular dynamics Ú Spectroscopic data
Ú Quantum Calculation
- Molecular orbital calculation
- Density functional calculation
- Semi-empirical quantum calculation

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Why Calculation ?

Ú Calculation suggests the engineering limit.

Ú Calculation predicts properties of the designed system.
Ú Calculation provides data unreachable by experimental
techniques.
Ú Calculation leads to understanding of nanoscale
phenomena.

The fundamental laws necessary for the mathematical treatment of

a large part of physics and the whole part of chemistry are thus
completely known, and the difficulty lies only in the fact that
application of these laws leads to equations that are too
complex to be solved
-- Dirac 1926 --

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Conduction in Molecular Wire

Ú The conduction channel in molecule transport one electron at a time
Ú The conduction channel is represented by delocalized molecular
orbital (MO)
Ú It is still unclear whether HOMO or LUMO conduct electron

LUMO
(Lowest Unoccupied)

HOMO
(Higest Occupied)

Energy levels (Molecular

Orbitals) in molecule
are discrete

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 Determination of Electronic States

Ú Photoemission Spectroscopy (VUV and Soft X-Rays)

- He I and He II Ultraviolet sources
- Synchrotron Radiation (at Nakhon Ratchasima)

Ú Quantum Molecular Calculation

- ab initio methods (Wave Function Methods)
- Density Functional Theory

Picture of Exp. Spectra and Calc. Energy level of C60

from PCCP3 (2001) 4481.

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Determination of Molecular Orbital

Ú National Synchrotron Light Source

- VUV and Soft X-Rays Photoelectron Beamline

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 Calculation and Experiment

Chem. Phys. Lett. 321 (2000) pp. 78-82 STM Experiment

DFT Calculation
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Calculation of Near-Fermi States

Delocalized and localized states

LUMO LUMO LUMO+1

HOMO HOMO HOMO-1

A. Udomvech, T. Kerdcharoen, T. Osotchan, Y. Tantirungrotechai and V. Parasuk

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 Finite and Discrete at the Nanoscale

Ú The finite-sized nanowire has finite energy gap

Ú The energy gap is smaller as the length increases

0 7.0
(LUMO+1)-open 6.5 Open-end (AM1)
-1 (HOMO-1)-open Closed-end (AM1)
6.0
LUMO-closed Open-end (EHMO)
-2 5.5 Closed-end (EHMO)
HOMO-closed
5.0 Open-end (B3LYP/CEP-31G)
-3 Closed-end (B3LYP/CEP-31G)
Binding Energy (eV)

4.5

-4 4.0
3.5

Eg (eV)
-5 3.0
Open
Closed 2.5
-6
2.0
-7 1.5
1.0
-8
0.5
0.0
-9
-0.5
-10 -1.0
0 1 2 3 4 5 6 7 8 9 10 11 12 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13

Number of Unit Cells No. of Unit Cell

A. Udomvech, T. Kerdcharoen, T. Osotchan, Y. Tantirungrotechai and V. Parasuk

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Calculation Test of Molecular Diode

Ú The idea is tested by Density Functional Theory
Donor

HOMO

LUMO

Acceptor
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Molecular Electronics: AND Gate, OR Gate

Picture form MITRE Corp

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Molecular Electronics: Adder

Picture form MITRE Corp

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 How Big Can We Simulate now ?
Ú Nanosystem has a length scale between 1-100
nanometer
Ú A nanoscale cube (L=100 nm) has approximately
1 billion atoms
Ú Current capacity for typical classical simulation
(scale as N2) is less than 1 million atoms
Ú Current capacity for typical quantum simulation
(scale as N3 -N7) is less than 500 atoms

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Dependence of Nanotechnology

Advance in Nanotechnology

Advance in Advance in
Simulation Nanoelectronics

Advance in Computer

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Acknowledgement

Ú Faculty of Science, Mahidol University (Capacity

Building Program for Nanoscience &
Nanotechnology)
Ú Thailand Research Fund (Molecular Devices Project)
Ú MTEC (OLED Project)
Ú Center of High Performance Computing, University
of Utah (Carbon Nanotubes & Conductive Polymer
Project)
Ú National Synchrontron Research Center (Future Beam
Time)

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