Schrodinger Equation

Lecture 6
Schrödinger Equation and relationship to electron

motion in crystals
Reading:
Notes and Brennan Chapter 2.0-2.4, 7.4, 8.0-8.2 and
2.5-2.6
Georgia Tech ECE 6451 - Dr. Alan Doolittle

Schrödenger Equation
So how do we account for the wavelike nature of small particles like electrons?
Schrödenger Equation:
•In “Electrical Properties of Materials”, Solymar and Walsh point out that. Like
the 5 Postulates, there are NO physical assumptions available to “derive” the
•Just like Newton’s law of motion, F=ma, and Maxwell’s equations, the
Schrödenger Equation was proposed to explain several observations in physics
that were previously unexplained. These include the atomic spectrum of
hydrogen, the energy levels of the Planck oscillator, non-radiation of electronic
currents in atoms, and the shift in energy levels in a strong electric field.
In Schrödinger’s fourth paper he ends with:
“ I hope and believe that the above attempt will turn out to be useful for
explaining the magnetic properties of atoms and molecules, and also the electric
current in the solid state”.

So how do we account for the wavelike nature of small particles like electrons?
Schrödenger Equation:
•Lets start with the Classical Hamiltonian and substitute in the operators that correspond to the
classical state variables.
KE + PE = ETotal Potential electron

moves through
h2 2 ∂Ψ
Kinetic energy − ∇ Ψ + VΨ = ih Energy
“operator” 2m ∂t “operator”

To solve the Schrödinger equation one must make an assumption about the wave function. Lets
assume the wave function has separate spatial and temporal components:
* φ ( x , y , z , t ) = Ψ ( x , y , z ) w( t )
Plugging this (*) into the Schrödinger equation and dividing both sides by (*) we arrive at:
 h 2 ∇ 2 Ψ ( x, y , z )  1 ∂w(t )
 − + V  = ih
 2m Ψ ( x , y , z )  w(t ) ∂t
Since the left hand side varies only with position, and the right hand side varies only with time,
the only way these two sides can equate is if they are equal to a constant ( we will call this
constant, total energy, E). Thus, we can break this equation into two equations:
 h 2 ∇2 Ψ  1 ∂w
 − + V  = E E = ih
w ∂t
 2m Ψ 
Consider first the time variable version (right side) then later we will examine the spatially
variable portion. This will give us time variable solutions and, later, a separate spatially variable
solution.

Consider the time variable solution:
1 ∂w
E = ih
w ∂t
∂w  E
= − i  w
∂t  h
  E 
 − i  t 
w( t ) = e   h 
or w(t ) = e (−iωt )
where E = hω
This equation expresses the periodic time nature of the wave equation.

Introduction to Quantum Mechanics
Consider the space variable solution:
 h 2 ∇2 Ψ 
 − + V  = E
 2m Ψ 
The combined  h2 2 
“operator” is called  − ∇ + V  Ψ = EΨ
the Hamiltonian  2m 
Hˆ Ψ = EΨ
 1
(− jh∇ )2 + V Ψ = EΨ
momentum
“operator” 
 2m 
 pˆ 2 ˆ 
 + V  Ψ = EΨ
 2m 
Kinetic Total
+ Potential =
Energy Energy Energy
Classically, momentum, p=mv and kinetic energy is ½ (mv2) = ½ (p2)/m

Consider a specific solution for the free space (no electrostatic potential, V=0) wave solution is
(electron traveling in the +x direction in 1D only):
 h2 2 
 − ∇ + V  Ψ = EΨ
 2m 
h2 ∂2Ψ
+ EΨ = 0
2m ∂x 2
Ψ ( x ) = Ae ikx + Be −ikx
2π 2mE h2k 2
where k = = or E =
λ h 2
2m
Since we have to add our time dependent portion (see (*) previous) our total solution is:
Ψ = Ψ ( x ) w(t ) = Ae − i (ωt −kx ) + Be − i (ωt + kx )

This is a standard wave equation with one wave traveling in the +x direction and one wave traveling in
the –x direction. Since our problem stated that the electron was only traveling in the +x direction, B=0.
Classically, momentum, p=mv and kinetic energy is ½ (mv2) = ½ (p2)/m

An interesting aside: What is the value of A?
Since Ψ is a probability,
∫ [Ψ Ψdx ] = 1
∞
*
−∞
∞
∫−∞
Aeikx Ae −ikx dx = 1
∞
∫−∞
A2eikx −ikx dx = 1
∞
∫−∞
A2dx = 1
This requires A to be vanishingly small (unless we restrict our universe to finite size) and is the same
probability for all x and t. More importantly it brings out a quantum phenomena: If we know the
electrons momentum, p or k, we can not know it’s position! This is a restatement of the uncertainty
principle:
∆p ∆x ≥ ħ/2
Where ∆p is the uncertainty in momentum and ∆x is the uncertainty in position
Wave Packet Discussion on Board:

The solution to this free particle example brings out several important observations about the
dual wave-particle nature of our universe:
− i (ωt − kx )
Ψ = Ψ ( x ) w(t ) = Ae
•While particles act as waves, their charge is carried as a particle. I.e. you can only say that there is a
“probability” of finding an electron in a particular region of space, but if you find it there, it will have
all of it’s charge there, not just a fraction.
•Energy of moving particles follows a square law relationship: 2
h2k 2 p
E= =
Neudeck and Pierret Fig 2.3 2m 2m
Classically, momentum, p=mv and kinetic energy is (mv2)/2 =(p2)/2m

What effect does this “E-k” square law relationship
have on electron velocity and mass?
The group velocity (rate of energy delivery) of a wave
is:
dE 1 dE
vg ≡ =
dp h dk
So the “speed” of an electron in

the direction defined by p is found
from the slope of the E-k diagram.
Similarly, since h2k 2
E=
2m
−1
2 d E 
2
m = h  2 
*
 dk 
So the “effective mass” of an
electron is related to the local
inverse curvature of the E-k
diagram
Note: Brennan section 8.1 rigorously derives the equation for vg and m*
Figure after Mayer and Lau Fig 12.2
What effect does an electrostatic potential have on an electron?
Consider the electron moving in an electrostatic potential, Vo. The wave solution is (electron
traveling in the +x direction in 1D only):
 h2 2 
 − ∇ + V  Ψ = EΨ
 2m 
h2 ∂2Ψ
+ (E − Vo )Ψ = 0
2m ∂x 2
Ψ ( x ) = Ae ikx + Be −ikx
2π 2m(E − Vo ) h2k 2
where k = = or E = − Vo
λ h 2
2m
Since we have to add our time dependent portion (see (*) previous) our total solution is:
Ψ = Ψ ( x ) w(t ) = Ae − i (ωt −kx ) + Be − i (ωt + kx )

This is, again, a standard wave equation with one wave traveling in the +x direction and one wave
traveling in the –x direction. Since our problem stated that the electron was only traveling in the +x
direction, B=0.
When the electron moves through an electrostatic potential, for the same energy as in free space, the
only thing that changes is the “wavelength” of the electron.
Localized Particles Result in Quantized Energy/Momentum:
Infinite Square Well
First a needed tool: Consider an electron trapped in an energy well with infinite potential barriers.
The reflection coefficient for infinite potential was 1 so the electron can not penetrate the barrier.
 h2 2 
 − ∇ + V  Ψ = EΨ
 2m 
h2 ∂2Ψ
− − EΨ = 0
2m ∂x 2
∂2Ψ
+ k 2Ψ = 0
∂x 2
General Solution : Ψ ( x ) = A sin(kx ) + B cos(kx )

2π 2mE h2k 2
where k = = or E =
λ h 2
2m
Boundary Conditions :
Ψ ( 0) = 0 ⇒ B = 0
nπ
Ψ (a) = 0 ⇒ Asin (ka ) = 0 ⇒ k = for n = ±1, ± 2,±3...
a
 nπ x  n 2π 2 h 2
Ψn ( x ) = An sin  and E n = After Neudeck and Pierret Figure 2.4a
Georgia Tech  a  2ma 2 ECE 6451 - Dr. Alan Doolittle
What does it mean?
 nπ x  n 2π 2 h 2
Ψn ( x ) = An sin  and E n =
 a  2ma 2
A standing wave results from

the requirement that there be a
node at the barrier edges (i.e.
BC’s: Ψ(0)=Ψ(a)=0 ) . The
wavelength determines the
energy. Many different
possible “states” can be
occupied by the electron, each
with different energies and
wavelengths.
Georgia Tech After Neudeck and Pierret Figure 2.4c,d,e ECE 6451 - Dr. Alan Doolittle
What does it mean?
 nπ x  n 2π 2 h 2
Ψn ( x ) = An sin  and E n =
 a  2ma 2
Solution for much larger “a”. Note:
offset vertically for clarity.
Recall, a free particle has E ~k2.
Instead of being continuous in k2, E
is discrete in n2! I.e. the energy
values (and thus, wavelengths/k) of a
confined electron are quantized (take
on only certain values). Note that as
the dimension of the “energy well”
increases, the spacing between
discrete energy levels (and discrete k
values) reduces. In the infinite
crystal, a continuum same as our free
particle solution is obtained.
After Neudeck and Pierret Figure 2.5

What about an electrostatic potential step?
Consider the electron incident on an electrostatic potential barrier, Vo. The wave solution (1D
only): V(x<0)=0 V(x>0)=Vo
Vo
x=0 x
Region I Region II
We have already solved these in regions I and II. The total solution is:
ΨI = ΨI ( x ) wI (t ) = AI e − i (ωt −k I x ) + BI e − i (ωt + k I x )
ΨII = ΨII ( x ) wII (t ) = AII e − i (ωt −k II x ) + BII e − i (ωt + k II x )
2π 2mE 2π 2m(E − Vo )
where k I = = and k = =
λI h 2 II
λ II h2

Vo
cont’d...
x=0 x
Region I Region II
2π 2mE 2π 2m(E − Vo )
λI h2
II
λ II h2
When the “wave” is incident on the barrier, some of it is reflected, some of it is
transmitted. However, since there is nothing at x=+∞ to reflect the wave back, BII=0.
Incident Wave Reflected Wave Transmitted Wave
ΨI = AI e − i (ωt −k I x ) + BI e − i (ωt + k I x ) ΨII = AII e − i (ωt −k II x )

Energy is conserved across the boundary so,
Incident Wave Reflected Wave Transmitted Wave
h 2 k I2 h 2 k II2
hϖ I = Eincident = = E reflected = hϖ I = E transmitted = + Vo = hϖ II
Georgia Tech
2m 2m ECE 6451 - Dr. Alan Doolittle
Vo
cont’d...
x=0 x
Region I Region II
We can apply our probability current density concept,
ρ ≡ Ψ * (r )Ψ (r ) j=
h
2mi
(
Ψ * (r )∇Ψ (r ) − Ψ (r )∇Ψ * (r ) ) ∇• j+
∂ρ
∂t
=0
to define transmission, T, and reflection coefficients, R, such that the transmission

and reflection probability is
J transmitted J reflected
T *T ≡ and R*R ≡
J incident J incident
h  * dΨI dΨI* 
J Incident =  ΨI
2mi  dx
− ΨI  =
dx  2mi
h
(
(+ ik I )AI*e +i (ωt −k I x ) AI e −i (ωt −k I x ) − (− ik I )AI e −i (ωt −k I x ) AI*e +i (ωt −k I x ) )
h
J Incident =
2mi
(i 2k I AI AI* )
Similarly,
J Transmitted =
h
2mi
(i 2k II AII AII* ) and J Re flected = −
h
2mi
(i 2k I BI BI* )

Vo
cont’d...
x=0 x
Region I Region II
Thus, J transmitted J reflected
T *T ≡ and R*R ≡
J incident J incident
k II (AII AII* ) k I (BI BI* ) (BI BI* )

T T=
*
and R R =
*
=
k I (AI AI* ) k I (AI AI* ) (AI AI* )
This transmission probability is dramatically different from that quoted in MANY quantum
mechanics texts INCLUDING Brennan’s. The above form (based on current flow) is valid for all
cases, but the bottom form is valid for only E≥Vo. Before we consider the case of E<Vo, it is worth
considering where the error in these text (including ours) comes from.

Vo
Consider a different approach...

x=0 x
Region I Region II
2π 2mE 2π 2m(E − Vo )
λI h2
II
λ II h2
When the “wave” is incident on the barrier, some of it is reflected, some of it is
transmitted. However, since there is nothing at x=+∞ to reflect the wave back, BII=0.
If we use the simpler boundary condition, ψ is a wave, both ψ and it’s first derivative
must be continuous across the boundary at x=0 for all time, t. Thus,
ΨI ( x = 0) = ΨII ( x = 0) AI + BI = AII
and and
∂ΨI ( x = 0) ∂ΨII ( x = 0)
= ik I ( AI − BI ) = ik II AII
∂x ∂x
Vo
cont’d...
x=0 x
Region I Region II
AI + BI = AII
and
ik I ( AI − BI ) = ik II AII
ik I ( AI − BI ) = ik II ( AI + BI )
 B   B 
ik I 1 − I  = ik II 1 + I 
 AI   AI 
BI  ik I − ik II 
=  
AI  ik I + ik II 
We can define a “reflection coefficient” as the amplitude of the reflected wave relative
to the incident wave,
2 2
B k − k II B k − k II
R≡ I = I and R * R ≡ I = I
AI k I + k II AI k I + k II
Same as previous case.

Vo
cont’d...
x=0 x
Region I Region II
And likewise, we can define a transmission coefficient as the amplitude of the transmitted wave
relative to the incident wave, T=AII/AI
A I + B I = A II
and
ik I (A I − B I ) = ik II A II
ik I (A I − (A II − A I )) = ik II A II
ik I (2A I ) = ik II A II + ik I A II
2 2
A II 2k I A 2k I
T= = and T *T = II =
A I k I + k II AI k I + k II
2π 2mE 2π 2 m (E − V ) Notice that this approach is missing the

kI = = and k II = =
λI h 2
λ II h2 factor (kII/kI). BIG ERROR! For this
Georgia Tech
erroneous approach, T*T ECE + R*R ≠ 1.
6451 - Dr. Alan Doolittle
Vo
cont’d...
x=0 x
Region I Region II
Final details:
k II (AII AII* ) (BI BI* )

T T= *
and R R =
*
k I (AI AI* ) (AI AI* )

A II 2k I k II  2k *I  2k I 
Since = and T T =
*
  
A I k I + k II k I  k *I + k *II  k I + k II 
 
 
4k II  1 
k − k II
2
T *T =  2  R *R = I
kI  k II  k I + k II
 1 + 
 kI 
T *T + R * R = 1
2π 2mE 2π 2 m (E − V )
kI = = and k II = =
λI h 2
λ II h2

cont’d...
Consider 2 cases: Case 1: E>V

Both kI and kII are real and thus, the particle travels as a wave of different wavelength in the two
regions.
However, R*R is finite. Thus, even thought the electron has an energy, E, greater than V it will have a
finite probability of being reflected by the potential barrier.
If E>>V, this probability of reflection reduces to ~0 (kI Æ kII)
B
R *R ≡ I
2
k − k II
= I
2
λI λII
AI k I + k II
 
 
4k II  1 
T *T =  2 
kI  k II 
 1 +  V
 kI 
x=0 x
kI =
2π
=
2mE
and k II =
2π
=
2m ( E − V ) Region I Region II
λI h 2
λ II h2

cont’d...
Case 2: E<V
kI is real but kII is imaginary. When an imaginary kII is placed inside our exponential, e(ikIIx), a decaying
function of the form, e(-ax) results in region II.
Transmitted Wave AII can be complex
− ( k II x ) − iωt
ΨII = AII e − i (ωt −k II x ) = AII e e
However, T*T is now finite but evanescent. Evanescent waves carry no current (see homework). So
even though the electron has an energy, E, less than V it will have a finite probability of being found
within the potential barrier. The probability of finding the electron deep inside the potential barrier is ~0
due to the rapid decay of ψ.
2 2
B k I − i k II z*
R *R ≡ I = = =1
AI k I + i k II z
T *T = 0
V
Due to JTransmitted = 0
x=0 x
Region I Region II
2π 2mE 2π 2m (E − V )
kI = = and k II = =
Georgia Tech λI h 2
λ II h2 ECE 6451 - Dr. Alan Doolittle
Consider the following potential profile with an electron of energy E<Vo.
λI λII λ III
E>Vo
E<Vo Vo
x=0 x=a x
Region I Region III
Region II
The electron has a finite probability to “tunnel” through the barrier and will do so if the barrier is thin
enough. Once through, it will continue traveling on it’s way.

Consider the following potential profile λI λII λ III
with an electron of energy E<Vo.
E>Vo
Incident Wave Reflected Wave from x=-a
ΨI = Ae − i (ωt −k1x ) + Be − i (ωt + k1x ) E<Vo Vo
+x Wave Region II Reflected Wave from x=+a x=0 x=a x

Region I Region III
ΨII = Ce − i (ωt −k2 x ) + De − i (ωt + k2 x )

Region II
Transmitted Wave
ΨIII = Fe − i (ωt −k1x )

Energy is conserved across the boundary so,
h 2 k12 h 2 k 22 h 2 k12
=E = E − Vo =E
2m 2m 2m
2π 2mE 2π 2m( E − V )
k1 = = and k 2 = =
λ1 h 2
λ2 h2

Region I Region II Region III
− i (ωt − k1 x )
Vo
As was found before for the currents, Ae
Ce − i (ωt −k2 x ) Fe − i (ωt −k1x )
Be − i (ωt +k1x ) De − i (ωt +k2 x )
x=0 x=a x
h  * dΨ+ I dΨ 
( )
*
h
J +I =  Ψ+ I − Ψ+ I +I
 = (+ ik1 )A*e +i (ωt −k1x ) A e − (− ik1 )A e
−i (ωt − k1 x ) −i (ωt − k1 x )
A* e +i (ωt −k1x )
2mi  dx dx  2mi
J +I =
h
2mi
(i 2k1 AA* )
Similarly,
J −I = −
h
2mi
(i 2k1 BB * ) and J + II =
h
2mi
(i 2k 2 CC * ) and J − II = −
h
2mi
(i 2k 2 DD * ) and J + III =
h
2mi
(i 2k1 FF * )
Current continuity at the boundaries x = ± a implies,

J + I + J − I = J + II + J − II and J + II + J − II = J + III
k1 AA* + (− k1 BB * ) = k 2 CC * + (− k 2 DD * ) and k 2 CC * + (− k 2 DD * ) = k1 FF *
Solving for k 2 CC * + (− k 2 DD * ) from the first equation and substituting into the second,
k1 AA* − k1 BB * = k1 FF * or rearranging and dividing through by k1 AA*
BB * FF *
1= + but,
AA* AA*
↑ ↑ 2 2
F B
1 = RR + TT
* *
∴ TT≡ *
R R≡
*
A A
Vo
Ae − i (ωt −k1x )
Ce − i (ωt −k2 x ) Fe − i (ωt −k1x )
Be − i (ωt +k1x ) De − i (ωt +k2 x )
x=0 x=a x
Region I Region III

Region II
T T=?
*
R R=? *
Homework!
Hint: Use a combination of the continuity of the wave function and continuity of
the probability density current (or equivalently in this case, the continuity of the
derivative).

Multiple/Periodic Potential Barriers:
Kronig-Penney Model
Resonant reflectance/transmission creates “standing waves” in the crystal. Only certain

wavelengths (energies) can pass through the 1D crystal.
By analogy, a multiple layer optical coating has similar reflection/transmission

characteristics. The result is the same, only certain wavelengths (energies) are transmitted
through the optical stack. In a since, we have an “optical bandgap”.

Now consider an periodic potential in 1D
Kronig-Penney Model: Bloch Functions Explained
Since each unit cell is indistinguishable from the next, the probability of finding an
electron in one unit cell is identical to that of finding it in an adjacent unit cell.
The Bloch theorem states that since the potential repeats every “a” lengths, the
magnitude of the wavefunction (but not necessarily the phase) must also repeat every
“a” lengths. This is true because the probability of finding an electron at a given point
in the crystal must be the same as found in the same location in any other unit cell.
Kronig-Penney Model: Bloch Functions Explained
To achieve this property, the MAGNITUDE of the wavefunction (but not necessarily the wavefunction) must have
the same periodicity as the lattice. Thus, we choose a wavefunction that is modulated by the periodicity of the
lattice.
Since V(r + a) = V(r)
we choose plane waves modulated by a periodic function,
The wavefunction in one unit cell is
Ψ (r) = e ikr u nk (r) where u nk (r) = u nk (r + a) merely a phase shifted version of the
wavefunction in an adjacent unit cell.
Thus,
Ψ (r + a) = u nk (r + a)e ik (r +a )
[ ]
Ψ (r + a) = e ika u nk (r)e ikr = e ika Ψ (r) or merely a phase shifted version of Ψ (r)
Thus,
Ψ * (r + a) Ψ (r + a) = e -ika Ψ * (r)e ika Ψ (r) = Ψ * (r) Ψ (r)
Thus, the probability of finding an electron in one unit cell is identical to that of finding it in
an adjacent unit cell – as expected.
An Important Aside: Effect of Bloch Functions
Assuming a large number of unit cells in a material, N, the boundary condition for the system is Na
translations must result in the wavefunction being translated to return to itself? (The probability at the
material edges must be symmetric and equal).
Ψ (x + Na) = e ikNa Ψ (x) = Ψ (x)
Thus,
e ikNa = 1 so taking the Nth root,
(1 ) (1 ) (in2π )
e ika = 1 N = (e in2π ) N = e N
(
ka = n2π
N
)
So the allowed states of k are :
2π n
k=
Na
Thus, if N (the number of unit cells available) is very large, like in a semiconductor, the spacing between the
allowed k-values (kn=2-kn=1 etc... are almost continuous, justifying the treatment of the k-states as a
continuum.
Kronig-Penney Model
Consider what potentials an electron would see as it moves
through the lattice (limited to 1D for now). The electrostatic
potential, V(x) is periodic such that V(x+L)=V(x).
We MUST have standing waves in the crystal that have a

period equal to a multiple of the period of the crystal’s
electrostatic potential. (Similar to a multilayer antireflection
coating in optics)
It is important to note that since, the wavefunction repeats
each unit cell, we only have to consider what happens in one
unit cell to describe the entire crystal. Thus, we can restrict
ourselves to values of k such that –π/a to +π/a (implying ka
≤1 or (2π/λ)a≤1)
Georgia Tech After Neudeck and Peirret Fig 3.1 ECE 6451 - Dr. Alan Doolittle
Now consider a periodic potential in 1D
Kronig-Penney Model
Assumptions of Kronig-Penney Model:
•Simplifying the potential to that shown
here:
•1D only
•Assume electron is a simple plane wave of
the form,
ikx
e
...modulated by a function with the
same periodicity as the periodic
crystalline potential, U(x)
•The crystalline potential is periodic,
U(x)=U(x+L)
•Thus the wave function is a simple plain
The question “how does the presence of a periodic
wave modulated by a function with the
potential effect the free electron” can thus be
same periodicity as the periodic crystalline
converted to the question “what effect on the
potential:
electron does the changing of an electron’s free state
Ψ (x) = u (x)e nk
ikx (plane wave) to a Bloch state”?
Georgia Tech Neudeck and Peirret Fig 3.2 ECE 6451 - Dr. Alan Doolittle
Kronig-Penney Model
For 0<x<a: For -b<x<0:
0
 h 2
  h2 2 
 − ∇2 + V  Ψ = EΨ  − ∇ + V  Ψ = EΨ
 2m   2m 
∂ 2Ψ ∂2Ψ
+ α 2
Ψ=0 + β 2
Ψ=0
∂x 2 ∂x 2
2mE 2 m (E − U o )
where α = β =i for E > U o
h2 h2
2m(U o − E )
β= 2
for 0 < E < U o
h
Ψa ( x ) = A sin(αx ) + B cos(αx ) Ψb ( x ) = C sin( βx ) + D cos( βx )

Kronig-Penney Model
For 0<x<a: For -b<x<0:
Ψa ( x ) = A sin(αx ) + B cos(αx ) Ψb ( x ) = C sin( βx ) + D cos( βx )
Applying the following boundary conditions:
Ψa ( x = 0) = Ψb ( x = 0)
BC for continuous
dΨa ( x ) dΨb ( x ) wave function at the
= boundary
dx x =0 dx x =0
Ψa ( x = a ) = e ik ( a +b ) Ψb ( x = −b)
BC for periodic wave
dΨa ( x ) dΨb ( x ) function at the
= e ik ( a +b ) boundary
dx x =a dx x =− b

Kronig-Penney Model
Applying the boundary conditions, we get:
B=D
αA = βC
A sin(αa ) + B cos(αa ) = eik ( a +b ) [− C sin( βb) + D cos( βb)]
αA cos(αa ) + αB sin(αa ) = eik ( a +b ) [βC cos( βb) + βD sin( βb)]
Eliminating the variables C and D using the above equations, we get:
  α  ik ( a +b ) 
Asin(αa ) +  e [ ]
sin( βb) + B cos(αa ) − eik ( a +b ) cos( βb) = 0
 β  
[ ] [
A α cos(αa ) − αeik ( a +b ) cos( βb) + B − α sin(αa ) − βeik ( a +b ) sin( βb) = 0 ]
This equation set forms a matrix of the form:
 w x   A 0
 y z   B  =  0
    
A and B are only non-zero (non-trivial solution) when the determinate of the above
set is equal to zero.

Kronig-Penney Model
Taking the determinate and simplifying we get:
α2 + β 2 
−   sin(αa ) sin( βb) + cos(αa ) cos( βb) = cos(k ( a + b) )
 2αβ 
Plugging in the definitions for α and β we get:
 
 E 
1 − 2
 Uo   2mU E   2mU o  E   2mU o E   2mU o  E 
  sin a o  sin b
 
 − 1  + cos a  cos b
 
 − 1  = cos(k ( a + b) ) for E > U o
 E  E   h 2
U o  h2 U
 o   h 2
U o  h2  Uo  
 
 2 U  U − 1 
 o  o 
 
 E 
1− 2  2mU
 Uo   2mU E  b  E    2mU o E   2mU
b  E  
  sin a o 
 sinh o
1 −  + cos a 
 cosh o
1 −  = cos(k ( a + b) ) for 0 < E < U o
 E  E   h 2
U o 
 h 2
 U o 
  h 2
U o 
 h 2
 U o  
  
 2 U 1 − U  
 o  o  
The right hand side is constrained to a range of +/- 1 and is a function of k only. The limits of
the right hand side (+/- 1) occurs at k=0 and +/- π/(a+b) where a+b is the period of the crystal
potential.
The left hand side is NOT constrained to +/- 1 and is a function of energy only.
Kronig-Penney Model
The right hand side is constrained to a range of +/- 1 and is a function of k only. The limits of
the right hand side (+/- 1) occurs at k=0 to +/- π/(a+b).
The left hand side is NOT constrained to +/- 1 and is a function of energy only.
Left or Right hand side of Kronig-Penney Solution
Within these “forbidden energy

ranges”, no solution can exist (i.e.
electrons can not propagate.
E/Uo
Various “Bands or allowed energy” exist

where the energy E is a function of the
choice of k (see solution equation)
for the specific case where,

2mU o 2mU o
a 2
=b =π
h h2
Kronig-Penney Model
Replotting the previous result in another form recognizing the lower k limit is shared by + and –
π/(a+b) while the upper limit is for k=0.
There are at most 2 k-values for each allowed energy, E
The slope, dE/dK is zero at the k-zone boundaries at k=0, k= – π/(a+b) and k= + π/(a+b) Thus we
see that the velocity of the electrons approaches zero at the zone boundaries. This means that the
electron trajectory/momentum are confined to stay within the allowable k-zones.
Note: k-value solutions differing by 2π/(a+b) are indistinguishable

Figures after Neudeck and Peirret
Kronig-Penney Model
Replotting the previous result in another form ...
The presence of the

periodic potential
Free Space E-k breaks the “free space
diagram solution” up into
“bands” of
allowed/disallowed
energies. The
boundaries of these
bands occurs at
−3π/(a+b) −2π/(a+b) −π/(a+b) 0 π/(a+b) 2π/(a+b) 3π/(a+b) k=±π/(a+b)
3rd 2nd 1st Brillion 2nd 3rd
Brillion Brillion Zone Brillion Brillion
Zone Zone Zone Zone
Note: k-value solutions differing by 2π/(a+b) are indistinguishable. Also

due to animations printed version does not reflect same information.
Kronig-Penney Model
After Neudeck and Peirret Fig 4.1

What is the Importance of k-
Space Boundaries at k=(+/-)π/a?
Crystal Structures, Brillouin

Zones and Bragg Reflection

Concept of a Reciprocal Space
(Related to the Fourier Transform)
a
Real
Space
2π/a
Reciprocal
Space

Importance of k-Space Boundaries at k=(+/-)π/a
Crystal Structures, Brillouin Zones and Bragg Reflection
→ 2
1 → 1 →
The crystal reciprocal k1 • 2 G = 2 G ≡ Bragg Reflection Condition for total internal reflection
lattice consists of a
periodic array of Surface made from
“inverse-atoms”( more all such planes is
the 1st Brillouin
explanation to come Zone. The
later). Brillouin zone
consists of just
G those k vectors for
k1 which Bragg
½G Reflection occurs.
Since |G|=2π/a
then | ½G|=π/a

Importance of k-Space Boundaries at k=(+/-)π/a
Crystal Structures, Brillouin Zones and Bragg Reflection
iπx iπx iπx iπx
− −
Ψ( x ) π ≈e a
+e a
or e a
−e a
for k =
a
Thus,
 πx   πx 
Ψ( x ) π ∝ cos  or sin 
for k =
a  a   a 
Thus,
 πx   πx 
Ψ * ( x )Ψ( x ) π ∝ cos 2   or sin 2  
for k =
a  a   a 
Electrons are represented by “standing

waves” of wavefunctions localized
near the atom cores (i.e. valence
electrons) and as far away from the
cores as possible (i.e. free electrons).
Given the different potential energies
in both of these regions, the energies
of the electrons away from the atom
cores is higher. This is one
explanation for the origin of the Real Space Crystal
energy bandgap.

Schrodinger Equation

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Schrodinger Equation

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Lecture 6

Schrödinger Equation and relationship to electron

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

KE + PE = ETotal Potential electron

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Classically, momentum, p=mv and kinetic energy is ½ (mv2) = ½ (p2)/m

Ψ = Ψ ( x ) w(t ) = Ae − i (ωt −kx ) + Be − i (ωt + kx )

Classically, momentum, p=mv and kinetic energy is ½ (mv2) = ½ (p2)/m

Wave Packet Discussion on Board:

Classically, momentum, p=mv and kinetic energy is (mv2)/2 =(p2)/2m

So the “speed” of an electron in

Ψ = Ψ ( x ) w(t ) = Ae − i (ωt −kx ) + Be − i (ωt + kx )

General Solution : Ψ ( x ) = A sin(kx ) + B cos(kx )

A standing wave results from

After Neudeck and Pierret Figure 2.5

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Incident Wave Reflected Wave Transmitted Wave

ΨI = AI e − i (ωt −k I x ) + BI e − i (ωt + k I x ) ΨII = AII e − i (ωt −k II x )

to define transmission, T, and reflection coefficients, R, such that the transmission

Georgia Tech ECE 6451 - Dr. Alan Doolittle

k II (AII AII* ) k I (BI BI* ) (BI BI* )

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Consider a different approach...

Georgia Tech ECE 6451 - Dr. Alan Doolittle

2π 2mE 2π 2 m (E − V ) Notice that this approach is missing the

k II (AII AII* ) (BI BI* )

k I (AI AI* ) (AI AI* )

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Consider 2 cases: Case 1: E>V

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

ΨI = Ae − i (ωt −k1x ) + Be − i (ωt + k1x ) E<Vo Vo

+x Wave Region II Reflected Wave from x=+a x=0 x=a x

ΨII = Ce − i (ωt −k2 x ) + De − i (ωt + k2 x )

ΨIII = Fe − i (ωt −k1x )

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Current continuity at the boundaries x = ± a implies,

Region I Region III

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Resonant reflectance/transmission creates “standing waves” in the crystal. Only certain

By analogy, a multiple layer optical coating has similar reflection/transmission

Georgia Tech ECE 6451 - Dr. Alan Doolittle

We MUST have standing waves in the crystal that have a

Ψa ( x ) = A sin(αx ) + B cos(αx ) Ψb ( x ) = C sin( βx ) + D cos( βx )

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Ψa ( x ) = A sin(αx ) + B cos(αx ) Ψb ( x ) = C sin( βx ) + D cos( βx )

Applying the following boundary conditions:

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Within these “forbidden energy

Various “Bands or allowed energy” exist

for the specific case where,

Note: k-value solutions differing by 2π/(a+b) are indistinguishable

The presence of the

Note: k-value solutions differing by 2π/(a+b) are indistinguishable. Also

After Neudeck and Peirret Fig 4.1

Crystal Structures, Brillouin

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Georgia Tech ECE 6451 - Dr. Alan Doolittle

Electrons are represented by “standing