MODELING ELECTRON TRANSPORT

THROUGH
TWO - TERMINAL
SINGLE MOLECULAR DEVICES
P. ARUNA PRIYA

7/30/2013 1
Modern CMOS
Beginning of
Submicron CMOS
Deep UV Litho
90 nm in 2004
Presumed Limit
to Scaling
MOORE'S LAW TREND
10 m
1 m
100 nm
10 nm
1 nm
1970 1980 1990 2000 2010 2020
34 Years of
Scaling History
Every generation
Feature size shrinks by 70%
Transistor density doubles
Wafer cost increases by 20%
Chip cost comes down by 40%

Generations occur regularly
On average every 2.9 years over
the past 34 years
Recently every 2 years
Motivation: density|
speed |
functionality|
cost/bit
7/30/2013
Source: Dennis Buss, TI, 2005
F
e
a
t
u
r
e

S
i
z
e

Year
3
CMOS - CURRENT STATUS
Limitations in device fabrication
Fabrication methods (Photolithography)
Solid solubility
Silicon Wall


Limitations in device operation
Heat dissipation
Velocity saturation
Punch through
Parasitic capacitance
Gate leakage
Leakage from one device to another








7/30/2013
4
AN ALTERNATE TO CMOS
International Technology Roadmap for Semiconductors(ITRS)
7/30/2013
After J.D. Plummer, Proceedings of IEEE, 2001.
FUTURE ELECTRONICS


5


(1) Single Electron Transistor

(2) Programmable Molecular Array

(3) Molecular Signal Processing

(4) Spintronics

(5) Cross Bar Approach






.
7/30/2013
6
Next step - device miniaturization.

Device architectures - built by bottom-up or atoms-up methods.

Molecules - capability of conducting and transferring energy
between one another.

So, its possible to make functional devices of very small size

These devices can perform tasks required for information
processing, sensing, etc.

MOLECULAR ELECTRONICS

7/30/2013
7

Single or Group of molecules perform the task of resistors,
wires, rectifiers, transistor, logic circuits, memory devices,
sensors & displays

MOLECULAR
ELECTRONICS
DIODE
RECTIFIER
MEMORY
CONDUCTOR
TRANSISTOR
7/30/2013
WHY MOLECULES ?
Small & Identical:
size scale : 1 - 100 nm
advantages : cost, efficiency & power dissipation
fabricated defect free in enormous numbers
Assembly and recognition:
Some molecules can self assemble & create arrays of identical devices
Molecular recognition - to modify electronic behavior (both switching
and sensing capabilities on single molecule scale)
Dynamic stereochemistry:
Multiple distinct stable geometric structures or isomers
These posses distinct electronic properties
Synthetic adaptability:
Choice of composition and geometry vary a molecules electronic
transport

8 7/30/2013
9
THE NEED



Fabrication and characterization methods for molecular
devices have not been well developed so far. Hence role of
the theoretical studies is very much required.
Major challenges in the making and use of single- molecule
electronic devices comprise:
the quest for functional molecules
their addressability
their integration into a nanoscale circuitry
7/30/2013
10
To utilize single molecules that function as self contained electronic
devices we need to explore
What principles underlie the operation of nano scale devices?
What controls current flow and hence conductance in molecules ?
What classes of molecules make good devices?
How best to deal with geometry, contact, quantum interference
and charging effects ?




7/30/2013
OBJECTIVES
11
MOLECULAR DEVICE
The building block of molecular electronics is the two-terminal
single-molecular device .

A promising basis for a device is a small nano structure
attached to bulk leads, which was proposed by Mark Ratner.

One of the most popular methods to connect a molecule to
external macroscopic electrodes is via end bonds

The molecular device is divided into two different parts:

extended molecule region (the molecule and the
neighboring metallic atoms on the electrodes perturbed by
the adsorption of the molecule)
contact region (the unperturbed part of the electrodes).

provides a convenience to treat the two parts by well-
established techniques independently




Extended
Molecule
Bulk left Lead

Bulk right Lead

7/30/2013 12
MODELING METHODOLOGY
Grew out of the need to consider all valence electrons in a
molecular orbital calculation
The diagonal elements (H
rr
)- approximated with the valence
orbital ionization energies taken from experimental data

The off diagonal elements(H
rs
)- proportional to the overlap S
rs

The H
rs
values are computed from the ionization potentials
according to the following formula:


The rationale for this expression
energy should be proportional to the energy of the atomic orbitals, and
should be greater when the overlap of the atomic orbitals is greater

rs ss rr rs
S ) H H ( K
2
1
H + =
7/30/2013 13
H
rr
= -V
i
THE EXTENDED HCKEL THEORY (EHT)

THE IDEA OF LANDAUER
APPROACH

7/30/2013 14
Landauer viewed current flow as a transmission process, as
a consequence of the injection of carriers at contacts and
probability of the carriers to reach the other end.

This approach has proven to be extremely useful for
transport properties of nano structured materials and
devices, including molecular systems.
7/30/2013 15

The reservoirs are assumed as macroscopic
Described by only two parameters -
the chemical potential and the temperature





The quantum system under consideration is connected to two
reservoirs left and right of the system.
The difference between the chemical potentials
1
and
2
in the
left and right reservoir is the applied voltage
2 1
= eV
The current flowing from the left to the right reservoir can
then be calculated as the density of electrons in the left lead
times the charge carried into the right reservoir at the same
energy, integrated over all energies, yielding




The prefactor 2 takes into account the spin degree of freedom



is the energy dependent density of states for one spin
direction in a one-dimensional system.

}

=
0
1 2 1
) ( ) ( . ). ( ). ( . 2 E T E v e E f E dE I
h
E m
E
2 /
) ( =
7/30/2013 16

The occupation probability of these states is described by the
Fermi-Dirac distribution




The energy dependence of the velocity of an electron in one
dimension is given by



The transmission probability remains the only system
dependent property in equation


m E E v / 2 ) ( =
7/30/2013 17
) exp( 1
1
) (
1
1
T K
E
E f
B

+
=
Plugging the Equations for the density of states and the
velocity of the electrons in the leads, the energy and mass
dependences of the density and the velocity cancel each other
and one obtains


By symmetry, the current flowing from the right to the left lead
is given by



and the total current can be obtained from the difference


}

=
0
1 2 1
) ( ) (
2
E T E dEf
h
e
I
7/30/2013 18
}

=
0
2 1 2
) ( ) (
2
E T E dEf
h
e
I
}

= =
0
2 1 1 2 2 1
)] ( ) ( )[ (
2
E f E f E dET
h
e
I I I
19
The source and drain contacts- have different Fermi functions-
each seeks to bring the device into equilibrium with itself
The source keeps pumping electrons in hoping to
establish equilibrium the drain keeps pulling electrons
out in its bid to establish equilibrium
NON-EQUILIBRIUM GREENS FUNCTION(NEGF)
FORMALISM
To describe this balancing process we need a kinetic
equation that keeps track of the input and output from each
of the reservoirs.
This balancing process is easy to see if we consider a simple
one level system , biased such that its energy lies between
the electrochemical potentials in the two contacts.
An electron in this level can escape into contacts 1 and 2 at
a rate of and respectively.


7/30/2013 20

If the level were in equilibrium with contact 1, then the
number of electrons occupying the level would be given by


f
1
(E) is the Fermi function with Fermi level
1
of contact 1

Similarly if the level were in equilibrium with contact 2 the
number would be


f
2
(E) is the Fermi function with Fermi level
2
of contact 2:


) ( ) ( 2
1 1
E f forspin N =
7/30/2013 21
) ( ) ( 2
2 2
E f forspin N =


Under non-equilibrium conditions the number of electrons N
will be somewhere in between N
1
and N
2
.

To determine this number we write a steady state kinetic
equation that equates the net current at the left ,right junction




Setting, we obtain

7/30/2013 22
( ) N N
e
I
L
=
1
1

( )
2
2
N N
e
I
R
=

2 1
2 2 1 1
) ( ) (
2


+
+
=
E f E f
N
So that the current is















)] ( ) ( [
2
2 1
2 1
2 1
E f E f
e
I I I
R L

+
= = =

f
1
(E) = f
2
(E)
No current will flow
f
1
(E) = f
2
(E)
= 1

A level way below both electrochemical
potentials
1
and
2


f
1
(E) = f
2
(E)
= 0
A level way above both electrochemical
potentials
1
and
2

f
1
(E) = f
2
(E)
Current flows when the level lies within a few of
the potentials
1
and
2

7/30/2013 23
The level
0
is taken as a molecular level closest to the Fermi
energy E
f


Typically the Fermi energy lies in the energy gap between the
highest occupied molecular orbital (HOMO) level and the
lowest unoccupied molecular orbital (LUMO) level

The molecular conductance gap is determined by the distance
|E
f
-
0
|

0
corresponds to HOMO or LUMO level, whichever is
closest to E
f.

At low applied voltage all molecular levels are either full or
empty, and no current flows.

DISCRETE ONE-LEVEL MODEL

7/30/2013 24
To take the broadening into account we may replace the
discrete level with a Lorentzian density of states D(E).




and modify N and I to include an integration over energy:




The charging effect is included by letting the center , of the
Lorentzian density of states, float up or down: =
0
+U
SC
U
SC =
U(N N
0
)

N
0
- number of electrons at equilibrium is approximated by
N
0
= 2f
0
(E
f
)


}

+
=
2 1
2 2 1 1
) ( ) (
) ( 2

E f E f
E dED N
}

+
= )] ( ) ( [ ) (
2
2 1
2 1
2 1
E f E f E dED
e
I

7/30/2013 25
2
2
2
) (
2
1
) (
|
.
|

\
|
+
=

t
E
E D

Rewriting the equations for number of electrons N and the
current for a one-level model in terms of the Greens function
G(E) which is defined as follows:


The density of states D(E) is proportional to the spectral function
A(E) defined as:


while the number of electrons N and the current I can be written
as:


1
2 1
2
) (

|
.
|

\
|
+
+ =

c i E E G
)} ( Im{ 2 ) ( E G E A =
t 2
) (
) (
E A
E D =
7/30/2013 26
)) ( ) ( ) ( ) ( (
2
2
2 2
2
1 1
2
E f E G E f E G dE N
t
+ =
}

= )] ( ) ( [ ) (
2
2 1
2
2 1
E f E f E G dE
h
e
I
Real nanoscale devices typically have multiple levels that often
broaden and overlap.

In the NEGF formalism the single energy level
is replaced by a Hamiltonian matrix [ H ]


the broadenings
1,2
are replaced by complex energy-
dependent self energy matrices


so that the Greens function becomes a matrix given by



1
2 1
) ( ) (

E E = H ES E G
7/30/2013 27
MULTI LEVEL

c H
| |
| | E
the broadening matrices are defined as the imaginary
(more correctly as the anti-Hermitian) parts of



The spectral function is the anti-Hermitian part of the Greens
function:


from which the density of states D(E) can be calculated by
taking the trace:


) ( 2 , 1

2 , 1 2 , 1
E E = I i
2 , 1
E
)] ( ) ( [ ) (

E G E G i E A =
t 2
) (
) (
AS Tr
E D =
7/30/2013 28
2 , 1
I
The density matrix is given by




from which the total number of electrons, N can be calculated
by taking a trace:


The current is given by



The differential conductance is then obtained from the current
formula as its derivative with respect to voltage.

dE G G E f G G E f ] ) ( ) ( [
2
1

2 2

1 1
I + I =
}

) ( S Tr N =
}

I I = dE E f E f G G Tr
h
e
I ))] ( ) ( )( ( [
2
2 1

2 1
7/30/2013 29






7/30/2013 30
The step-by-step procedure we use is as follows:

1) Choose an appropriate basis in which all the matrices are
expressed

2) Obtain Hamiltonian matrix(H) and Overlap(S) matrices for
the device in the chosen basis by adopting EHT
COMPUTATIONAL IMPLEMENTATION

3) Compute the contact self
energy functions E
1
,
2


4) Combine E
1
, E
2
, U, H ,
1
,
2
in
the retarded Greens function
(NEGF) to obtain self
consistent charge density

5) Obtain terminal currents as the
difference in the inflow and
outflow electron density
7/30/2013 31
H =H
0
+Usc

1
,
1

2
,
2
H, S
( EHT)
H,
1
,
2
,
1
,
2
(NEGF)
SIMULATION OF ELECTRON
TRANSPORT
AT INTERFACES

7/30/2013 32





SIMULATION TOOLS USED



1. Gauss view


2. Gaussian 3.0W


3. HUCKEL-IV





Molecule Builder


Geometry Optimization


Current-Voltage (I-V) & Conductance-
Voltage (G-V) characteristics




The challenges that contribute to modeling of the
molecular junction are investigated under three factors.

Pad Distance distance between the gold atoms and
the molecule

The linker or anchor used to interface the molecule
with contacts

The coupling between the device and the contact

7/30/2013 34
7/30/2013 35
ROLE OF PAD DISTANCE ON CONDUCTIVITY
G-V and I-V Characteristics of bipyridine molecule with various pad
distance of 1.8A
o
. 1.85A
o
, 1.9A
o
, 1.95A
o
and 2.0A
o

ANALYZING THE EFFECT OF ANCHORS
When an electronic device shrink to molecular level, the
molecule electrode contact becomes pivotal on electron
transport properties.

Most commonly used molecular wire junction is formed by
thiolated molecules assembled between gold electrodes.

The different linkers to metal electrode for the bipyridine
molecule have been investigated.

Anchoring groups such as dithiocarbamate(CS
2
),
dicarboxylate(COO), thiocarboxylate(COS) were used.

7/30/2013 36























Transmission characteristics for bipyridine . Conductance-voltage characteristics for bipyridine.

The robust transmission spectrum should possess :
very broad resonances to reduce the influence of the current-
induced fluctuations of the interface geometry which
indicates that the coupling between the molecule and
electrode are not weak. .

7/30/2013 37
7/30/2013 38
DOS with respect to energy of BDA and BDT Transmission with respect to energy of BDA and BDT
The effect of anchors on conduction by placing the amino
anchoring group as linker to benzene is also studied.

7/30/2013 39
I-V characteristics for thiol and amine

G-V characteristics for thiol and amine


Thiol replaced by amine aids conduction and the results are
shown here.
The decreased conductance is due to the chemical versatility of
gold sulfur bond. Amine bond is weak and thiol bond is strong .
Thiol- strong bond- high resistance- low conductance than BDA
ANALYZING THE EFFECT OF ASYMETRICAL
COUPLING
7/30/2013 40
The direction and magnitude of the charge transfer depend
on the chemical potential of the isolated parts and the
strength of coupling.
The G-V characteristics of molecular bipyridine junction with assymetric coupling
41
Asymmetric coupling gives
rise to asymmetry in Charging
positive bias -The molecule gets positively charged in the direction
and that shifts the energy level down - the chemical potential of the
weakly coupled contact
1
can cross the HOMO level of the molecule
giving a peak in the G-V.

negative bias - the energy level remains filled and there is no
charging. The chemical potential of the strongly coupled contact
2
crosses the HOMO level, the effect of coupling drags out the
conductance-voltage curve.

V > 0 V < 0
SIGNIFICANCE OF ISOMERISATION
7/30/2013 42
The I-V & G-V characteristics of molecular
bipyridine junction for the four isomers
4,4 bipyridine, 2,2 bipyridine, 2,4 bipyridine,
2,6 bipyridine


The HOMO and LUMO of 2,6bipyridine are more delocalized.
This has been reflected in the conductance and current
characteristics.

7/30/2013 43





The magnitude of current flowing through the device
depends on the manner in which the molecule is connected
to the electrode.
The height of the step in the I-V curve is directly
proportional to the area of the corresponding transmission
peak.

7/30/2013 44
I-V and G-V characteristics of isomers of pyrazine are shown here.

C
u
r
r
e
n
t
7/30/2013 45
Current is proportional to Transmission
Switching behavior is related to transmission
I
on
/I
off
T(E
HOMO
)/T(E
f
)


EFFECT OF GEOMETRICAL ORIENTATION
I-V and transmission characteristics of 4,4 bipyridine molecule
C
u
r
r
e
n
t

(

A
)
ANALYSING THE INFLUENCE OF
CHARGING
AND FUNCTIONAL GROUPS
7/30/2013 46
The calculated current-voltage (I-V: solid lines) and conductance voltage (G-V: dashed
lines ) characteristics of BDT molecule are modeled for three different charging energies:
U = 0,1 and 2 eV.

7/30/2013 47
SIGNIFICANCE OF CHARGING
The calculated current-voltage (I-V: solid lines) and conductance
voltage (G-V: dashed lines ) characteristics of BDT molecule for three
different charging energies: U = 0,1 and 2 eV.








The G-V and I-V characteristics of bipyridine molecule are shown for U =0, 2eV.
Our results indicate the effect of U induced rectification.
The general tendency is : Bigger the value of the charging
U-parameter, the stronger the asymmetry of transport
characteristics associated with the change of bias polarity.

7/30/2013 48
INFLUENCE OF FUNCTIONAL GROUPS
Influence of functional groups on the conductance of 1, 4
BDT and a 1, 4 BDA molecular junctions that are
sandwiched between gold contacts are analyzed.

A single BDA is considered as the parent molecule and we
have added the chlorine (Cl), methyl (CH
3
), fluorine (F),
trifluoromethyl (CF
3
) and boron (B) as functional groups.

The tunneling decay is calculated for each of these devices
and it is found that the activating and deactivating groups
play a vital role in directing the control of electrical
properties.
7/30/2013 49
Energy levels of BDA with various substitutes

7/30/2013 50
S.No Molecule Substituent (eV) (x10
-2
eV)
Calculated Relative
Conductance
1 CH3 ( 1) 3.82 53.2 25.0
2 H ( 4) 3.57 55.2 23.2
3 B ( 1) 3.79 57.8 21.9
4 CF3 ( 1) 3.88 58.9 21.3
5 Cl ( 1) 3.97 59.8 20.8
6
CH2 CH3( 1)
NO2( 1)
3.13 49.6 26.2
7/30/2013 51
7
COOH ( 1)
NO2 ( 1)
3.32 52.1 24.8
8
CH3 ( 1)
NO2 ( 1)
3.49 54.3 23.7
9
CH3 ( 1)
NO2 ( 1) B(
1)
3.56 55.1 23.3
10 H ( 8) 2.97 47 15
11 F( 4) 3.06 48.6 14.8
12 Cl ( 4) 3.42 53.4 13.5
13 F( 8) 3.64 56 13.3
7/30/2013 52






There are five current curves corresponding to rotation
angle of 30
o
, 45
o
, 60
o
and 90
o
.
The figure shows a distinct switch function.
From 0
o
to 90
o
the overlap of electron clouds decrease
with the increase in the rotation angle, which leads to the
current reduction.
7/30/2013 53
The I-V curves of NPDT with rotations of the benzene ring with respect to the gold leads.

SIMULATION OF DIODES FOR
MOLECULAR ELECTRONIC LOGIC
CIRCUITS

7/30/2013 54
AVIRAM AND RATNER MODEL
Aviram and Ratner have suggested that:
electron donating constituents make conjugated molecular
groups having a large electron density (N-type) and,
electron withdrawing constituents make conjugated
molecular groups poor in electron density (P-type).

Having appropriate donor and acceptor moieties linked with a
spacer-bridge and connected with suitable electrodes will
conduct current only in one direction - acting as a rectifier.

7/30/2013 55
In this molecule, the LUMO and HOMO can be aligned in
such a way that electronic conduction is possible only in
one direction making it function like a molecular diode
exhibiting the transport characteristics.






7/30/2013 56
DIODE MOLECULE
A new intramolecular complex with donor and acceptor
molecular subunits and to explore the possibility of its
working as a diode is designed.







OCH
3
and CN group in the benzene ring, among the
different combinations of donor (OCH
3
, CH
3
, NH
2
) and
acceptor (CN, CF
3
, NO
2
) have been substituted .

Optimized geometry of the
diode molecule.
7/30/2013 57









We have used spacers such as CH
2
or CH
2
CH
2
between the
donor (n-type) and acceptor (p-type) subunits to form an
intramolecular donor spacer acceptor (D-S-A) rectifier.
The choice of (X) and (Y) groups can change the rectifying
ratio, the rectifying ratio of this molecule is 1.5.

V-I Characteristics G-V Characteristics
7/30/2013 58
NEGATIVE DIFFERENTIAL RESISTANCE IN
MOLECULAR JUNCTIONS
Molecule consisting of three aromatic phenyl rings in
series is used.







The benzene molecule containing a electron withdrawing
nitro group (NO
2
), and electron rich amino (NH
2
) exhibits
this property


7/30/2013 59
Optimized geometrical structure NDR molecule











The I-V characteristics show negative differential
resistance (NDR), which is drop, in the current with
increase in voltage in one direction of the applied voltage.

7/30/2013 60
7/30/2013 61
H - Planck's constant = 6.6261910-34 J s
C - Velocity of light = 2.997925108 m/s
N - Avogadro's number = 6.02211026 /kmol
amu -1.6605310-27 kg Atomic mass unit
e - 1.6022110-19 C Electric charge per electron
Me - 9.10933410-31 kg Rest mass of electron
1 eV = 1.6021917 x 10-19 J
1 = 10-8 cm (Angstrom)= 10-10 m
Electron mass = 0.910953 x 10-30 kg
Proton mass = 1836.1527 electron mass
1 Atomic mass unit (amu) = 1822.8880 electron mass
T = 300 kelvin
Boltzman constant K
B
=1.38x 10
-24
J/K

RTD Concepts: Why Tunneling
Devices?
Advantage of this quantum
effect device
Works at room temperature
High switching speed
Low power consumption
Differing operating principles
Quantization
Quantum tunneling
Negative Differential Resistance
(NDR)


http://www.cse.unsw.edu.au/~cs4211/proj
ects/presentations/james-
pp.ppt#266,9,Resonant Tunnelling Diodes
RTD Concepts: Tunneling
Tunneling
Quantum mechanical
phenomenon
Wave-particle duality
Calculate tunneling
probability with Schrdingers
equation
Complex barrier shapes by
WKB approximation method
Requires finite barrier
height and thin barrier
width
RTD Concepts: Tunneling
Tunneling
Majority carrier effect
Not governed by
conventional time transit
concept

Governed by quantum
transition probability per
unit time proportional to
exp[-2<k(0)>W]
t
W
v
<k(0)> is the average value of
momentum encountered in the
tunneling path..
RTD Concepts: Tunneling
Tunneling current Jt is calculated from the
product of the number of available carriers
in Region-A and empty states in Region-B
J
t
q m*
2t
2

E F
A
N
A
T
t
1 F
B

( )
N
B

(
(
(
]
d
Find tunneling
probability
RTD Concepts: Tunneling
To determine tunneling probability use



Wavefunction for simple rectangular barrier
height of U
0
and width W is
=exp(ikx) where
I. Tunneling
Tunneling is a quantum mechanical phenomenon that due to wave particle duality, a carrier is not completely confined
by finite potential barriers.
Schrondinger's equation can be used to create the wavefunction of the carrier and find its tunneling probability
d
2

dx
2
2 m*

2
E U x ( ) ( ) + 0
k
2m* E U
0

( )

Tunneling vs. Resonant Tunneling

http://w3.ualg.pt/~jlongras/OIC-NDRd.pdf
RTD Concepts: NDR
Negative Differential
Resistance


DC biasing in the NDR
region can be used for
Oscillation
Amplification
High speed switching
r
dV
dI

http://www.answers.com/topic/gunn-diode?cat=technology
RTD Research (2010)
Physics and Phenomenon
RTD consists of
Emitter region: source
of electrons T(E)
Double barrier
structure: inside is the
quantum well, with
discrete energy levels
Collector region: collect
electrons tunneling
through the barrier T(C)

Physics and Phenomenon
Double barriers formed
Quantum well quantizes
energy



Assumes infinite barrier
height
Actual barrier height (E
c
)
~0.2-0.5eV giving
quantized levels of ~0.1eV

Heteroepitaxy of undoped semiconductors of different material composition are sandwiched together
This creates quantum wells with quantized energy split into discrete subbands, the bottom of each band is given by:
E
n
E
Cw
h
2
n
2

8 m* W
2

Physics and Phenomenon

Carriers tunnel from one
electrode to the other via
energy states within the
well
Wavefunctions of
Schrodinger equation must
be solved for emitter, well,
and collector
Tunneling probability
exhibits peaks where the
energy of the incoming
particle coincides with
quantized levels
Physics and Phenomenon
Probability of tunneling when electron energy
does not align with quantized state

Probability of tunneling when electron energy
does align with quantized state

Resonant tunneling current is given by


T E ( ) T
E
T
C

T E E
n
( )
4 T
E
T
C

T
E
T
C
+
( )
2
J
q
2 t
E N E ( ) T E ( )
(
(
]
d
N
E
kT m*
t
2
ln 1 exp
E
F
E
kT
|

\
|
|
.
+
|

\
|
|
.

Physics and Phenomenon

RTD consists of
Emitter region: source
of electrons T(E)
Double barrier
structure: inside is the
quantum well, with
discrete energy levels
Collector region: collect
electrons tunneling
through the barrier T(C)

Physics and Phenomenon
Double barriers formed
Quantum well quantizes
energy



Assumes infinite barrier
height
Actual barrier height (E
c
)
~0.2-0.5eV giving
quantized levels of ~0.1eV

Heteroepitaxy of undoped semiconductors of different material composition are sandwiched together
This creates quantum wells with quantized energy split into discrete subbands, the bottom of each band is given by:
E
n
E
Cw
h
2
n
2

8 m* W
2

Physics and Phenomenon

Carriers tunnel from one
electrode to the other via
energy states within the
well
Wavefunctions of
Schrodinger equation must
be solved for emitter, well,
and collector
Tunneling probability
exhibits peaks where the
energy of the incoming
particle coincides with
quantized levels
Physics and Phenomenon
Probability of tunneling when electron energy
does not align with quantized state

Probability of tunneling when electron energy
does align with quantized state

Resonant tunneling current is given by


T E ( ) T
E
T
C

T E E
n
( )
4 T
E
T
C

T
E
T
C
+
( )
2
J
q
2 t
E N E ( ) T E ( )
(
(
]
d
N
E
kT m*
t
2
ln 1 exp
E
F
E
kT
|

\
|
|
.
+
|

\
|
|
.

Physics and Phenomenon

RTD consists of
Emitter region: source
of electrons T(E)
Double barrier
structure: inside is the
quantum well, with
discrete energy levels
Collector region: collect
electrons tunneling
through the barrier T(C)

Physics and Phenomenon
Double barriers formed
Quantum well quantizes
energy



Assumes infinite barrier
height
Actual barrier height (E
c
)
~0.2-0.5eV giving
quantized levels of ~0.1eV

Heteroepitaxy of undoped semiconductors of different material composition are sandwiched together
This creates quantum wells with quantized energy split into discrete subbands, the bottom of each band is given by:
E
n
E
Cw
h
2
n
2

8 m* W
2

Physics and Phenomenon

Carriers tunnel from one
electrode to the other via
energy states within the
well
Wavefunctions of
Schrodinger equation must
be solved for emitter, well,
and collector
Tunneling probability
exhibits peaks where the
energy of the incoming
particle coincides with
quantized levels
Physics and Phenomenon
Probability of tunneling when electron energy
does not align with quantized state

Probability of tunneling when electron energy
does align with quantized state

Resonant tunneling current is given by


T E ( ) T
E
T
C

T E E
n
( )
4 T
E
T
C

T
E
T
C
+
( )
2
J
q
2 t
E N E ( ) T E ( )
(
(
]
d
N
E
kT m*
t
2
ln 1 exp
E
F
E
kT
|

\
|
|
.
+
|

\
|
|
.

Physics and Phenomenon

Model of sequential tunneling (emitter to well
and well to collector uncorrelated events)
Carriers from emitter to well determining
mechanism for current flow
Requires
Available empty states at same energy level
(conservation of energy)
Same lateral momentum (conservation of
momentum)
If E
1
is above E
F
there is little of electrons for
tunneling
As bias is increased E
1
is pulled below E
F
and
toward E
C
of the emitter, tunneling starts to
increase with bias

Physics and Phenomenon
Conservation of lateral momentum requires that the
last terms of these equations are equal

Along with the conservation of energy, this results in
the requirement that


Implies that as long as emitter E
c
is above E
n
resonant
tunneling is possible (but not the case when
momentum is taken into account)



Physics and Phenomenon
E
w
E
n

2
k
lat
2

2 m*
+ E E
C

2
k
2

2 m*
+ E
C

2
k
x
2

2 m*
+

2
k
lat
2

2 m*
+
E
C
k
x
2

2m
*
+ E
n
From the below figure k at
the well becomes large
Minimum value of k even
with k
x
=0 is k
For k outside the fermi
sphere, there is no electron
available for tunneling
So the tunneling event is
prohibited



Physics and Phenomenon
k
k
2
k
x
2
k
lat
2
+
For the emitter
Physics and Phenomenon
So maximum tunneling current, E
n
, should
line up between E
F
and E
C
(low temperatures
E
n
should line up with E
c
)
At higher bias, E
c
is above E
n
and there are no
electrons available to tunnel: tunneling drops
significantly
This results in the Negative Differential
Resistance




Physics and Phenomenon
I-V characteristic
(a) Near zero bias E
1
is
above E
F

(b) Bias increased, E
1
is pulled below E
F
tunnel current
increases with bias
to a maximum (J
p
)
(c) Bias increased E
1
is
lower than E
C

causing NDR




Physics and Phenomenon
I-V characteristic
(d) Resonant
tunneling through
second quantized
energy state, E
2

(e) E
2
is below E
c
causing second
NDR



Physics and Phenomenon
Peak Voltage V
p
~
For a symmetrical
junction
Half bias is developed
across each barrier
Ratio of local peak
current (J
p
) to valley
current (J
v
) is a critical
measure of NDR
Current can be
maximized with lighter
effective mass


2 E
n
E
C

( )

q
J
q N V ( ) T
E
V ( ) AE
2 t
~
q N V ( ) T
E
V ( )
2 t t
Physics and Phenomenon
Model of sequential tunneling (emitter to well
and well to collector uncorrelated events)
Carriers from emitter to well determining
mechanism for current flow
Requires
Available empty states at same energy level
(conservation of energy)
Same lateral momentum (conservation of
momentum)
Energy of carriers in subband: lateral momentum only (E
n
is
quantized)


Free electron energy in the emitting electrode is given by



Electrons in the emitter with energy given by second equation
will tunnel into energy level given in first equation
Physics and Phenomenon
E E
C

2
k
2

2 m*
+ E
C

2
k
x
2

2 m*
+

2
k
lat
2

2 m*
+
E
w
E
n

2
k
lat
2

2 m*
+
If E
1
is above E
F
there is little of electrons for
tunneling
As bias is increased E
1
is pulled below E
F
and
toward E
C
of the emitter, tunneling starts to
increase with bias

Physics and Phenomenon
Tunneling vs. Resonant Tunneling
http://w3.ualg.pt/~jlongras/OIC-NDRd.pdf