Nanoelectronics

SIMULATION OF SELF ASSEMBLY PROCESSES

A CASE STUDY OF QUANTUM DOT GROWTH

Rajendra M. Patrikar
Department of Electronics and Computer Science and Engineering
VNIT, Nagpur
SIMULATION OF SELF ASSEMBLY PROCESSES
A CASE STUDY OF QUANTUM DOT GROWTH

 Introduction
 Quantum Dots and it’s application
 Simulation and Implementation
 Results
 Multiscale Modelling and Results
 Future work
 Conclusion
 Beyond the Si MOSFET.....

1) MOSFET 3) CNTFET
VG
VS VD

Bachtold, et al.,
Science, Nov.
2001

2) SBFET VG 4) Molecular
VG Transistors?
VD

VS VS VD
 Simulation Results

• Technology : 50 nm

• Technology : 180 nm

VDAT-04
5 Stage Ring Oscillator
 Nanoelectronics and Computing

• Quantum Computing • Carbon nanotube transistor by IBM and

- Takes advantage of quantum mechanics
instead of being limited by it
- Digital bit stores info. in the form of ‘0’ and
‘1’; qubit may be in a superposition state of
‘0’ and ‘1’ representing both values
simultaneously until a measurement is made
- A sequence of N digital bits can represent
one number between 0 and 2N-1; N qubits
can represent all 2N numbers simultaneously
Delft University
• Molecular electronics: Fabrication of logic gates
from molecular switches using rotaxane
molecules
• Defect tolerant architecture, TERAMAC computer
by HP architectural solution to the
problem of defects in future molecular electronics

1938 1998

Technology engine: Technology engine:

Vacuum tube CMOS FET

Proposed improvement: Proposed improvement:

Solid state switch Quantum state switch

Fundamental research: Fundamental research:

Materials purity Materials size/shape
Promise
Microns to Nanometers -- Biological/Chemical/Atomic
 Quantum Dots
Quantum dots (AFM)

~20-30 nm

Quantum dots

Unique physical and chemical properties are determined by their

structural properties.
 Quantum Dots

 Eletronic components: diodes, lasers, and photo

detectors with novel properties such as higher
efficiency, lower threshold, or useful frequencies of
operation

 self-assembly is a good alternative to conventional

methods of producing microelectronic structures
 Applications

• Quantum-dot LED

• Quantum-dot Microwave Photon counter

• Quantum-dot information storage and computing

• Quantum-dot in Biological “Tagging”

 Quantum Dots

• Quantum dots are coming in commercial world very

fast
• Many new companies are started in developed
countries to commercialize this technology
• It is expected that quantum dots will have sizable
contribution in nanotechnology market
Quantum dot flash memory

Inter poly oxide Control gate

Tunnel oxide Floating gate

n+ n+ Floating gate is replaced by QDs

n+ n+
Flash memory with
poly floating gate

Flash memory with

•Quantum floating gate replacing nanocrystal floating gates
poly floating gate
Quantum dot flash memory

Tunnel oxide

n+ n+
Conventional flash Memory Vs.
QD flash Memory Device
•Scaling limitations arising from,
-High oxide thickness to avoid charge loss from
FG
-High programming / erasing voltages due to
Channel Hot Electron injection, F-N tunneling,
…
-Limits the Leff shrinkage
Control gate
CFC
Floating gate
CS CD
n+ CB n+
Leff
Conventional flash Memory Vs.
QD flash Memory Device
Floating gate i sreplaced by QDs
•For nano-crystal floating gates charge
loss to the
contact regions is minimized
-Nano-crystals are isolated from each n+ n+
other
-Thin oxide is permissible
-Lower programming voltage is possible
-Charging the QD by Coulomb blockade Flash memory with
nanocrystal floating gates
Quantum dot flash memory

Gate
SiO2 10 nm

Control oxide

Ge
Tunnel oxide

crystals
Nano-

Si
Drain
Source

Flash memory
 Self Assembly: Principles

Formal definitions
• Self-assembly is the autonomous organization of components
into patterns or structures without human intervention

– Pre-existing components (separate or distinct parts of a

disordered structure)
– Reversible
– Can be controlled by proper design of the components

• A self-assembling structure is one that can reform after the

constituent parts have been disassembled, isolated and then
mixed appropriately
– Aided self-assembly – requiring helper machinery, not part of final
structure.
– Directed self-assembly – organization of new structures at the
time of their assembly is determined or directed by an existing
structure (also called templated self-assembly)
 Self Assembly: Principles

■ Dynamic self-assembly
– Interactions responsible for formation of structures only
occurs if the system is dissipating energy

■ Static self-assembly
– Components at global or local equilibrium

■ Stigmergic building
– Current state of structure acts as stimulus to further action
– Term originally comes from termite nest building
– Related to multi-step directed self-assembly, but can be
stochastically started without an initial structure
 Self Assembly: Principles

Physical self assembly Mechanical Field -templating,

strain, etc.
 Use of structured strain
 Electrical and magnetic (including photon) fields
 Surface energy – catalyst seeding

Chemical and Bio-chemical self assembly

 Chemical bonding Conjugating - e.g., triple conjugation of
QDs will beachieved at the Y-Junction, whileQDs are
trapped at the junction
 Self Assembly: Principles

Methods for Self-assembly

Physical self assembly
MBE, CVD, etc.
Templates: Electrochemical, mechanical, Sol gel, etc.

Chemical self assembly

Molecular self assembly, polymer self assembly, protein, DNA,bio-
molecular, etc.
Colloidal self assembly

Bio self assembly

Peptide, Protein and Virus engineering

User defined surface dip pen

 Self Assembly: Principles

Key Issues:
■ Uniform size
■ Controlled placement
■ Directed processes
■ Physical mechanisms,
■ Chemical Mechanisms
■ Biochemical Processes
 Self Assembly Process

•Self Assembly Process : objects interact with each other

autonomously to generate higher order complex structures.
•Self Assembled Quantum Dots (SAQDs) can be grown via
vapour phase deposition. (MOCVD, MBE systems)
•Layer-by-layer deposition of semiconductor material develops
the strained semiconductor films. Release of the accumulated
strain energy causes array of nanostructures.
•For circuit fabrication and memory applications stable and
uniform arrays of quantum dots are essential.
•General experiments are unable to explain size distribution and
growth dynamics are function of kinetics or thermodynamic
conditions.
 Simulations

•Computer experiments play a very important role in technology

today.
•In the past, technology was characterized by interplay between
experiment and theory.
• In experiment, a system is subjected to measurements, and
results, expressed in numeric form, are obtained.
•In theory, a model of the system is constructed, usually in the
form of a set of mathematical equations.
 Simulations

•The model is then validated by its ability to describe the system

•In many cases, this implies a considerable amount of

simplification.

■The advent of high speed computers| which started to be

used in the 50s altered the picture by inserting a new element
right in between experiment and theory:

THE COMPUTER EXPERIMENT

 Simulations

■ Quantum dots have the potential to revolutionize

semiconductor devices. Considerable international research
now focuses on developing methods for growing arrays of
quantum dots because of their potential application in next-
generation devices.
■ In order to interpret measurements, design experiments, and
eventually develop and characterize actual devices, it is
necessary to have a mathematical model for calculation and
simulation of properties.
■ The model must be multiscale in order to bridge the length
scales from nano- to macroscopic scales and must account for
nonlinear effects inside and close to the quantum dots.
 Process Modeling (Literature)

• Hetero-epitaxy

• Crystalline material

• Smooth surface
CVD Process Modeling

•Molecular Dynamics (MD)

•Kinetic Monte Carlo (KMC)

Multiscale approach: strategy

Mesoscale simulation
• Kinetic Monte Carlo
• Continuum model
[long time (>1 sec)]

fundamental data

Atomic-scale calculation
• density functional theory
• tight binding MD
• classical MD
[short time (< nsec)]
 Molecular Dynamics

• Molecular Dynamics I sused to determine the movement of the

particles as they approach the substrate based on the kinematics
of the particles
rnext = r + deltat*vel + 0.5*(deltat*deltat) * acc

• Kinetic Monte Carlo class contains the determine the position

of the particle after deposition on the substrate
 Energy Calculations
•Pair Potentials:
1
• E = E0 + ∑
2 i, j
V2 (Ri , R j )

•E0 is structure dependent reference energy, V2 is effective pair potential

as a function of position of atomic nuclei.
(e.g. Lennard Jones potential)
•Simple to implement, ideal for mono-atomic systems.
•Unable to explain complex systems. (e.g. Strongly covalent
semiconductors, as it neglects the effect of local environment).
•Cluster Fnctionals: The generalized form,
1
E= ∑ V (R R ) + ∑ U( ∑ g 2 (Ri,R j ), ∑ g3 ( Ri,R j , Rk ),....)
2 i, j 2 i, j i j j,k
•The functions gn provide more in depth description of the local
environment than g2.
•E.g. Tersoff potetnials
 Parallel Simulations (contd.)
•Initiator-Target Mechanism:
•Algorithm:
•Initialization
•Partitioning Mechanism:

•Tasks for Target nodes: •Tasks for Target nodes:

a.Initialize the position and type of atoms.
b.Map N atoms evenly on (P-1) processors.
c. Before the start of time step i.e. MD step
distribute atom positions among initiators.
d. After each time step calculation collects
atom information.
a.Before the calculation start for MD step,
receive positions of all atoms from initiator
node.
b. Perform MD calculations on the allocated
nodes.
c.Send data (positions, etc.) to target.a

•Communication overhead is reduced as there is no communication among the

target nodes.
 Kinetic Monte Carlo

■ Random hopping from site A→ B

■ hopping rate D0exp(-E/T),

– E = Eb = energy barrier between sites

– not δE = energy difference between sites

B
Eb δE
A
 Kinetic Monte Carlo

■ Interacting particle system

– Stack of particles above each lattice point
■ Particles hop to neighboring points
– random hopping times
– hopping rate D= D0exp(-E/T),
– E = energy barrier, depends on nearest neighbors
■ Deposition of new particles
– random position
– arrival frequency from deposition rate
■ Simulation using kinetic Monte Carlo method
– Gilmer & Weeks (1979), Smilauer & Vvedensky, …
Kinetic Monte Carlo
Software Architecture
Simulation Results
Simulation Results
Simulation Results
 Simulation Results

Average Thickness at 30SCCM

0.9
0.8
0.7
0.6 773K
Thickness

0.5 823K
0.4 873K
0.3 923K
0.2
0.1
0
1 2 3 4

Time
Simulation Results

Non_Uniformity

1.6
1.5
1.4
Std. Dev.

1.3
1.2
1.1
1
0.9
20 30 40 60
Flow rate
Simulation Results

Average Thickness

3.5
3
2.5
Thickness

2 773K
1.5 873K
1
0.5
0
20 30 40 60
Flow Rate
Simulation Results

Simulation Results
■Film is continuous and no dot formation on large scale
after deposition

Experimental Results

■Film is continuous and no dot formation on large scale

after deposition

■After annealing dot are formed

■Substrate type and quality affects the dot formation

 Multiscale simulation

• Multiscale simulation is emerging as a new scientific field.

• The idea of multiscale modeling is straightforward: one computes

information at a smaller (finer) scale and passes it to a model at a
larger (coarser) scale by leaving out degrees of freedom as one
moves from finer to coarser scales.

• The obvious goal of multiscale modeling is to predict macroscopic

behavior of an engineering process from first principles (bottom-up
approach).
Multiscale Modeling and Simulation
Challenges and Opportunities

Atoms Engineering
TIME

hours Continuum
MESO
MD
femtosec QM DISTANCE

Angstrom meters
 Multiscale simulation

The emerging fields of nanotechnology and biotechnology

impose new challenges and opportunities.
The ability to predict and control phenomena and nano-
devices with resolution approaching molecular scale while
manipulating macroscopic (engineering) scale variables
can only be realized via multiscale simulation (top-down
approach).
Multiscale modeling is heavily used to simulate materials’
self-organization for pattern formation leading to quantum
dots.
 Multiscale Modeling of Nanoengineering
Its success will offer tremendous opportunities for guiding the
rational design and fabrication of a variety of nanosystems!

Atomistic physical quantitative Structural

behaviors understanding prediction Properties

Fundamental processes, Shape, Size distribution,

Atomic structures, Spatial distribution,
Energetics, …. Interface structures, ….

Time (sec): 10-12 10-9 10-6 10-3 100

Length (m): 10-9 10-8 10-7 10-6
Quantum Molecular Statistical Continuum
Mechanics Dynamics Mechanics Mechanics
 Multiscale simulation

Molecular simulations at either a classical or quantum level are generally

required to arch at a time step smaller than the smallest time scales of
a system, which is typically often of the order of 10-15 seconds.

As the system grows larger, the computational time taken in solving the
calculations for the simulation can increase enormously

But time scales corresponding to changes in a large systems overall

morphology, milliseconds, seconds, or even years for very glassy
materials.

Thus, there is a huge spatial and time gap between what can be solved
through molecular simulation, and the time scales that are often
important.
 Multiscale simulation

• Kinetic Monte Carlo (KMC)

• Molecular Dynamics (MD)

• Finite Element Method (FEM)

 Simulation of self-assembly processes
for nano devices
OBJECTIVES
- Development of methods to explain growth of thin films and quantum dots.
- Electrical modelling of nano devices.
Phase-I
Process Model:
Assembly of atoms on the substrate is divided into three
phases:
 Phase-I the flight of particle in the test space.
 Phase-II movement of particle along the surface.
 Phase-III interaction with substrate.
Simulation Schemes:
To beMonte
replaced
Carlo with Finite Element Analysis
■ Probabilistic approach ■ Substrate is
Molecular Dynamics
Quantum Mechanical
■ Algorithm: partitioned into
■ Deterministic approach Calculations
o Initialization different regions.
■ Algorithm:
o Generating the random
o Initialization ■ Outer region is taken
o Decide the time duration
trials
o Evaluate acceptance as continuum and
((tmax ) decomposed in the
o Loop criterion form of mesh.
do { o Reject or accept the
generate new move on the basis of
configurations } “acceptance criterion” .
while
(time ≤ tmax ) The simulation on 100nX100n substrate takes about
Interatomic potentials:
Lennard-Jones potential. (pair wise) 10 days on 1 Teraflop machine (without FEM!)
Tersoff family of potential. (many body type)
Multiscale simulation
 Multiscale simulation

 FEM Coding :

Mesh generation and Visualisation

 Multiscale simulation

FEM Coding :
Initialising of the nodes

Define Interpolation functions

Calculate the Jacobian matrix

Strain-displacement matrix computation

The element stiffness matrix is calculated.

Strain calculations by solving stiffness matrix.

These calculations show that atomic clusters are

displaced and separated because of strain
 Summary

Experimental Results
■Film is continuous and no dot formation on large
scale after deposition
■After annealing dot are formed
■Substrate type and quality affects the dot
formation

■Stress during
Multiscale simulations
annealing
•Kinetic Monte Carlo (KMC) process is
• Molecular Dynamics (MD) necessary to
form dots.
• Finite Element Method (FEM)

Simulation Result

■Film is continuous and no dot formation on large

scale after deposition
 Future Work

Fabrication In Quantum dots

1) Deposition of modern compound semiconductors or
organic compound

2) Spontaneous structure formation in these systems, the so-

called self-assembly of nanoscale islands

Control and stabilisation of molecular assemblies at the

nanometer scale are crucial steps in the fabrication of nano-
scale devices.

However, the intrinsic surface properties such as roughness and

defects largely decide the formation of these devices
 Roughness
Future Work

Most of the processes used for electronic device fabrication

results in rough surfaces because of self-affine characteristics

Due to ideal approximation in simulations, the effect of nano

roughness is not taken into account when performing calculations

The incorporation of nano roughness in calculations will

improve the accuracy of simulations.
 Acceleration using GPUs

•Graphics Processing Unit (GPU) can be employed as a data

parallel computing device. It consists of multiple cores, high
bandwidth memory and efficient for both graphic and non-
graphics processing.
•NVIDIA's CUDA (Compute Unified Device Architecture):
High performance computing platform uses massive
multithreading on multicore architecture.
•(e.g. Configuration of device: NVIDIA Tesla C870 GPU
computing board: Memory buffer of 1536 MB GDDR3 memory,
128 processor cores )
•Offers Host runtime library & Device runtime library for ease
of programming.
 Modeling a Rough Surface

■ The concept of self similar fractals is used to model

the rough surface.
■ Reasons:
– Other roughness parameters e.g. autocovariance, power
spectrum, r.m.s roughness etc are scale dependent, or exist
as a spectrum.
– Comparisons are thus difficult and the parameters cannot be
used in analytic relationships.
– R.m.s roughness provides the vertical magnitude of
roughness but does not give spatial information.
– Previous studies show that the fractal dimension (DF) can
quantitatively describe surface microscopic roughness.
 Advantages of self similar fractals

 The Fractal Dimension is independent of the

probing scale

 Itis a single parameter, therefore allowing easy

comparison between different objects

 Itcan also be incorporated into roughness

related analysis
 Modeling a Rough Surface

 The
rough surface is therefore modeled using the
Mandelbrot-Weierstrass function.

 TheMandelbrot-Weierstrass function is a
summation of sinusoids of geometrically increasing
frequency and decreasing amplitude, with a random
phase.
The Mandelbrot-Weierstrass function

 The summation is carried out for n = -M to n =

M where M is a large number specified by the
user.
 b is the frequency multiplier value: it varies
typically between 1.1 to 3.0.
 D is the fractal dimension
 ¢ is a randomly generated phase
Modeling a Rough Surface

RMS roughness=0.2

RMS roughness=0.7
Modeling a Rough Surface
 Modeling a Rough Surface

Finding

Capacitance:

Finding

Potential:
 The Mandelbrot-Weierstrass function

Mandelbrot's fractal theory, fractal dimension could be

obtained in images by the concept of Brownian motion.
 Einstein in year 1905 succeeded in stating the
mathematical laws governing the Brownian motion.
Conclusions

■Quantum dot based flash memory is likely to become a

reality in near future

■This tool is being developed for Quantum Dot

Deposition System

■Stress during annealing process is necessary to form

dots.

■Incorporation of surface roughness and other defects in

the simulation is likely to improve predictability
Acknowledgments:
Institute of High Performance Computing ,
Singapore
NUS, Singapore
B.Tech Students at VNIT

Thank You!
Goodbye and Thanks for
Listening about me