Tunneling

Reference to Problems 4.33 to 4.36 in M&S

Tunneling

In the example of the particle in a linear box, we fixed the potential

energy to be zero everywhere in the box, and infinite at and beyond the edges of
the box. How does the wavefunction change if we allow the potential energy to
be finite and nonzero? This type of question is much more relevant to real
systems than the PIB discussed above. Here, we continue to define V as
potential energy and E as the total energy of the particles.

We need to consider the behavior of the wavefunction near the "walls"

of the enclosure.

According to the rules of quantum mechanics, both the wavefunction,

, and its slope, d/dx, should be both finite (amplitude) and continuous.

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Potential wells without vertical sides harmonic oscillator Chapter 5
Compared with the PIB on the left, notice that the wave function for the
harmonic oscillator (right) does not terminate at the classical turning point.
The outer extremes of the wavefunctions include regions where the total energy is
less than the potential energy classically forbidden.
PIB HO

Fig 3.2 Fig 5.8 3

 The particle cannot escape by tunneling unless the walls are "thin", but the
wavefunction extends beyond the classically allowed region.
The next logical step is to go to vibrational motion, which is a classic case of a
system confined to a well having a different shape from a square box.

3-D representation

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 Harmonic wavefunctions
superimposed on an energy
diagram Fig. 5.8

Expanded version to
show classically
forbidden regions

Potential Energy

Total
Energy

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A historically important example of tunneling is the inversion vibration of the
ammonia molecule. Thus, the structure of ammonia (pyramidal shape) could
be expressed as an average of the two possible structures:

The two structures shown for

ammonia are not linked by a
rotation, but by motion
(inversion) through an
intermediate planar structure.
The planar structure provides
the local potential energy
maximum.

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M&S Question 4-33
Consider a particle moving in a potential energy region such as given
below.

Particle is incident from the left with

enough energy to pass over the step

Suppose the particle is moving L R and that it has E >V0, so that it has enough
energy in a classical sense to pass over the step. We can write that, in this case:

1 ( x) = Aeik x + Beik x
1 1
x < 0 (Region 1)
2 ( x) = Ceik x + De ik x
2 2
x > 0 (Region 2)
A, B, C, D are coefficients to be determined.

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 In region 1, where there is effectively a free wave with zero potential energy:

= = ; = 2

In Region 2, a similar situation applies, except that the momentum is reduced

by the raised potential energy and the consequent reduction in net kinetic
energy, giving:

= 2 ( )

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 Also, we know that the function eikx represents the momentum of a particle
travelling in the +x direction (to the right here) and e-ikx represents a particle
travelling to the left.

Suppose we have a particle entering from the left (as in the diagram).
We can set the coefficient D=0, because from the set up of the problem, there
is no particle travelling from the right in Region 2. However, a particle could be
travelling to the left in Region 1, after reflection at the step.
Thus, we can eliminate D, but not B.
An important condition is that both the wavefunction and its gradient must
be continuous throughout the region- but especially at the barrier.

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 At x=0, the amplitude of must be the same on both sides of the step.
Therefore, since we can still use the normal form of :

1 (0) = 2 (0) x=0 defines the location of the barrier

Aeik1 0 + Be ik1 0 = Ceik2 0 + De ik2 0

giving A+ B = C since e0 =1 and D = 0.
and the slopes of the wavefunctions on the two sides of the boundary must
also be the same at x=0:
d 1 d 2
(0) = (0)
dx dx
substitute for 1, 2 ik1 Aeik1 0 ik1 Be ik1 0 = ik2Ceik2 0 ik2 De ik2 0
giving k1 ( A B ) = k2C since D = 0.
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The coefficients in the wavefunction have the property that the quantity |A|2,
for example, represents the probability that the particle has momentum +k1
in Region 1, where V0 = 0.

Consider N0 total particles. Then |A|2 N0 is the number of particles having

momentum +k1. The rate at which particles are moving to the right is:

|A|2 N0 v, where v = k1/m is the velocity. (see p. 141)

How many particles are travelling in both directions in Region 1? Since those
moving to the left must have reflected from the step, we can define a quantity
R, the fraction of molecules reflected at the step as:

2 2
B N 0 v1 B
R= 2
= 2
A N 0 v1 A

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Note that, as defined by the wavefunction, the momenta, k1, and therefore
the velocities of are the same for all particles in Region 1.
Using the relationships derived above for A, B & C, we can reduce the number
of variables by eliminating C:
C = A+ B
and
k1
C= ( A B); giving:
k2
A k1 + k2
=
B k1 k2
From this, we see that the fraction of molecules reflected at the step is:
2 2
B k1 k2
R= =
A
2
k +
1 2 k

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We can define a similar quantity, which accounts for the transmission of
particles past the step, T = 1-R:

k1 k2
T = 1 R = 1
2 2 2
( 2
k1 + 2k1k2 + k2 k1 2k1k2 + k2
2
)
=
k1 + k2 ( k1 + k2 )
2

4k1k2
=
( 1 2)
2
k + k

Quick check: If k1 = k2, the potential, V0, must be zero. In such a case we
expect R=0 and T=1, which can readily be proved by substitution.

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Note that, classically, the particles have enough energy to pass over the
barrier, although their kinetic energy will be reduced in the barrier region.
Quantum mechanically, there is a definite probability that some of the
particles will be reflected when V0 0. This stems from their wave-like
properties. Note again the significance of the values of k1 and k2:

hk1 = 2mE hk2 = 2m( E V0 )

Thus, the amounts of reflection and transmission are determined by mass of

the particles, the actual kinetic energy and the height of the potential energy
barrier.

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Suppose instead that V0, the potential energy of the "barrier", is greater than
the available particle energy, E. Classically, the particle doesn't have enough
energy to pass the barrier and will be reflected.
Quantum mechanically, the form of the eigenvalue equation changes subtly:

h 2 d 2
2
+ V0 = E as before, but now we
2m dx recognize that V0>E
h 2 d 2
2
= (V0 E )
2m dx

This recognizes that the eigenvalue, V0-E, is a positive quantity (i.e., V0 > E).
However, this procedure eliminated the negative sign on the LHS. Since the
operator is now positive, it is no longer the usual kinetic energy operator.
Changing the sign of the operator also changes the exponents in the
wavefunction from imaginary to real:
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We set up the operator equation again, with a slight rewriting of the wave
function:

= + = ( + )=
2 2 2 2

Giving:
= = 2
2

Note: The quantity k1, pertaining to the classically allowed region of space,
is related to momentum in the usual way. On the other hand, there is no
relationship between and linear momentum. The function is not an
eigenfunction of the momentum operator. (The eigenvalue has to be real)

Note that the book uses the symbol k2 for the propagation constant in the classically
forbidden region. In order to avoid confusion, I have relabeled this as greek , in the
same way as, for example, the Atkins texts.

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M&S Question 4-34
Show that R=1 for a system like the one in 4-33 but where E<V0. That is,
there is now not enough energy for a classical particle to pass over the step..

Particle is incident from the left with

insufficient energy to pass over the step

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 For such a system, we have wavefunctions according to:

Note the change in

the form of the !
second equation, = + x<0
which is required by
switching the sign of =" +# x>0
E-V0.

Note that the exponents are real in Region 2, where V0>E and is described as
classically forbidden. As before, for x=0:

0 = 0

+ % =" +#

+ ="+#

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Can we eliminate any of the coefficients A, B, C & D? Here, we must zero out
C, because otherwise this term would cause the amplitude to increase
exponentially with distance. This is both not acceptable within the rules of
quantum mechanics (the wave function must have finite amplitude) and makes
no sense since the particle has encountered a large barrier.
Let's work through it, first setting the continuity condition for :

0 = (0)

+ =" * +D *

+ =# , -. / , 0 " = 0

Remember also that &() does not signify two oppositely traveling waves,
since neither one correlates with linear momentum. Instead they show how
amplitude varies with distance.
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This is the same result as the low barrier case, despite the change in the
exponent. On the other hand, the derivative works out differently, because the
multiplier i only appears on one side:

0 = 0 10 =0

= " #

= # , -. " = 0
Note that the quantity "i" does not cancel out. Now, if we work out the
quantity R between the above two equations, after eliminating D (recall that
A+B=D), we find: +
=

Note how to handle the complex conjugates

+ + + + +
2= = =
=

+
= =1
+
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In this case, the particle is reflected from the barrier, although close analysis will
show that this is not a hard-sphere-type of collision. That is, there will be some
penetration of the barrier, depending on the quantity V0-E. However, if the barrier
is defined as thick, there is no probability that the particle will pass through.
Therefore, there is 100% reflection.

The actual penetration of region 2 (classically forbidden) could be calculated from

the exponentially decaying term:#

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One could ask about the term with the coefficient D. This suggests that the wave
function has an amplitude that decays exponentially into the barrier region.
We'll address this later. However, we can readily show that the amplitude of the
wavefunction decreases with distance according to:

2
= 5

Some considerations:
A higher excess potential energy causes a steeper decrease in amplitude.
A higher mass also causes a steeper decline. (Heavier objects tunnel less
effectively than lighter ones).
The probability varies with the square of the amplitude.

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 4-35
Now, we get to a tunneling example, where Region 2 is of finite
length.

Particle is incident from the

left with insufficient energy
to pass over the barrier. E
But the barrier is thin.

Let Region 1 and Region 3 have the same zero potential energy, so that we
can use the same value of, k1, for the momentum in both regions. Region 2
has a constant potential energy of V0. Also, we assume that V0>E, which will
cause the exponents of the terms in the wavefunction of Region 2 to be real.
As before, we apply in that region. This gives us the following:

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 = + in the region x<0 - we use k1

=" +# in the region 0<x<a non-classical;

we use

6 = +7 in the region x>a - we use k1 again

and the k1 and values will be, as before:

= 2 = 2

As before, we can exclude particles coming left from region 3, so that F=0.
Again, we use the fact that the wavefunctions and their slopes are
continuous at the boundaries, which allows us to set:

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 + ="+#
From the first boundary
= "#

8 8 8
" +# = From the second boundary

8 8 8
" # =

Five variables and four equations means that we can compute some ratios.
"After some manipulation", one can show the important result that:

4 8
=
2 sinh 1 + 4 cosh 1

whence:
4
@= =
+
4+ sinh 1

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Recognizing that sinh kx = (ekx-e-kx)/2, and using the definitions of the k
quantities noted above, we arrive at:

8 8
@ = 1+
16 B 1 B

Here, we use = E/V0. Recall that a is the barrier thickness and that is
proportional to 1,,.

Note that if the quantity a becomes large, the term in 8 becomes

dominant and T varies with 8.
Thus the transmission evolves to an
exponential dependence on the quantity a.

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In this form, one can appreciate the dependence of the tunneling transmission
probability on the mass of the particles, on the thickness, a, of the barrier and
on the relationship between E and V0. For example, Mathcad can show us
the dependence of the transmission probability on the thickness of the barrier
(see next slide).

To a good approximation, the amplitude decreases exponentially with

increasing value of a (the symbol D is used in the calculation, instead of a),
which is an often-quoted result.
F
@8CCDE = 16B 1 B

You are not responsible for remembering this formula, except that it leads to
an exponential decay of the transmission with thickness of a barrier. A thin
barrier gives a different prediction as can be seen from the next slide.

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 Example of Tunnelling Through a Barrier
M&S Problem 4-36
Given the electron kinetic energy, calculate the
transmission probability through a potential energy barrier
of a given height and width
34
6.626 10
hbar := J s
2
31
me := 9.11 10 kg
10
L := 1 10 m i := 0 .. 50
21 E
E := 8 10 J V := 12 10 21 J :=
V
2 me( V E) Di := L i
:=
2
hbar

Tappi := 16 ( 1 ) exp( 2 Di)

1
(exp( Di) exp( Di)) 2
Ti := 1 +
16 ( 1 )
At slightly larger distances,
the transmission through the
barrier decreases
0.8 exponentially with increasing
thickness of the barrier.
Ti 0.6

Tapp i Blue dotted curve

0.4

0.2

0
1 .10 2 .10 3 .10 4 .10 5 .10
9 9 9 9 9
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D
 http://hyperphysics.phy-astr.gsu.edu/hbase/quantum/barr.html

Note: Left and right of barrier, wavefunction has the approximate form of
cos (kx) and is oscillatory. In the region of the barrier, the wavefunction has the
form of e-(x) and monotonically decreases
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Tunnelling 29
Particle in a box with finite barrier

If we enclose a particle inside a

box of finite depth, the picture will
contain some elements of the
original particle-in-a-box idea and
some elements of tunnelling.
If the potential energy barrier
enclosing the particle is larger than
the available particle energy, then
we have a bound state but with
some penetration of the walls.

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 The particle cannot escape by tunneling unless the walls are "thin", but the
wavefunction extends beyond the classically allowed region.
The next logical step is to go to vibrational motion, which is a classic case of a
system confined to a well having a different shape from a square box.

3-D representation

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The more conventional 2-D representation
Notice immediately that the wavefunction does not terminate at the
classical turning point. Since the potential energy is finite, there will be some
barrier penetration, but the reflection is still 100% if there is no other close-by
region of lower potential energy.
The wavefunctions The probability distributions

(x) *(x)(x)

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Another example of tunneling is the inversion tunneling of the ammonia
molecule. Thus, the structure of ammonia be could expressed as an average of
the two possible structures:

Note that the tunneling rate is strongly influenced by the value of , which we
defined earlier as:
2
=

A smaller value of will allow greater penetration of the barrier between the
8 F
two forms of the molecule (note the term from slide 27).
So, a smaller mass (protons (1H) tunnel better than deuterons (2H or D)) and a lower
potential energy barrier facilitate the tunneling process.

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 The two structures shown for ammonia are not linked by a rotation, but by
motion (inversion) through an intermediate planar structure.
The potential energy well looks like the following:

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The horizontal axis represents motion along the inversion coordinate, the
central maximum corresponding to the planar position.
The energy levels resemble simple vibrational energy levels well below
and well above the barrier.
For levels having energies similar to the barrier, the irregular distribution
of energy levels represents the effects of motion through the barrier
(tunnelling).
Hydrogen atoms can pass through the barrier even though they do not
have enough energy to reach the classical barrier height. The rate at
which they can do this depends on their energy relative to the barrier.
The phenomenon also depends on the mass of the atoms, which is why
electrons tunnel very easily, protons somewhat, but heavier atoms not
much.
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STM ( scanning tunneling microscopy)

http://www.almaden.ibm.com/vis/stm/gallery.html

http://nobelprize.org/educational_games/physics/microscopes/scanning/index.html

The small gap between the tip and the

surface creates a potential energy barrier
for electron conduction between the two.

Through adjustment of voltage and

distance, electrons can be induced to
tunnel through the barrier, such that the
tunneling current decays exponentially
with tip-to-surface distance.

This creates a highly distance-sensitive

probe.

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From CalTech website: http://mechmat.caltech.edu/~kaushik/park/1-1-0.htm

Constant height

Tip-surface distance stays

the same variations in
tunneling current
measured

Constant current

Tip-surface distance
regulated to maintain
constant current.
Movement of tip maps out
structure of surface.

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 The tunneling current flows across the small gap that separates the tip from
the sample - a case that is forbidden in classical physics but that can be
explained through quantum mechanics.

The tunneling current I has a very important characteristic, that it exhibits

an exponential decay with increase of the gap d:

I = KU 0 e kd
k and K are constants.

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 A corral of Fe atoms placed on Cu surface, as viewed via STM imaging.

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