Module 4.
Applications of quantum mechanics
Free particle confined in one dimensional box
Eigenvalues and Eigen function
Tunnel effect (qualitative)
Scanning tunnelling microscope
Basics of nanophysics
Quantum confinement and nanostructures
Reference:
1. Arthur Beiser et al., Concepts of Modern Physics, 2013, Sixth Edition, Tata
McGraw Hill.
Free Particle in 1-D box
Free particle confined in 1-D box
Potential energy is zero inside the box
Boundary condition
ψ = 0 at x = 0 and x = a.
x=0 x=a
Our task is to find out ψ within the box, between x =0 and x=a.
Free Particle in 1-D box
As the electron is completely free to move within the box, its potential energy is zero. And
the electron moves only along x-axis, the following partial differential equation (from
Schrödinger's time independent equation) will be written as compete differential equation.
𝜕 2 Ψ 2m
+ 2 EΨ = 0 (i)
𝜕𝑥 2 ђ
2mE 𝑑2Ψ (ii)
Assume, 𝑘2 = 2 then, + 𝑘2Ψ = 0
ђ 𝑑𝑥 2
x=0 x=a
is the wave equation for electron′ s travel along one dimension.
The solution of the second order differential equation is as follows,
Ψ x = A sin kx + B cos kx (iii)
The wave function is zero at the boundaries so,
Ψ = 0 at x = 0
After applying the first boundary condition in eq.(iii),
0=A×0+B×1
=0+B
⟹B=0
Thus, Ψ x = A sin kx (iv)
Ψ = 0 at x = a (the second boundary condition)
After applying the second boundary condition in eq.(iii),
0 = A sin ka
ka = nπ, n = 1, 2, 3, … …
nπ (v)
k=
a
Free Particle in 1-D box
Now,
2mE nπ
k= , and also k =
ђ2 a
2mE a2
n
k 2 a2 = 2 = n2 π2
ђ
n2 π2 ђ2
En = , n = 1,2,3 … (vi)
2ma2
And the wavefunction
(from eq.(iv) and (v),
nπx
Ψn = A sin (vii)
a
Free Particle in 1-D box
The values of energy En for which Schrödinger’s steady-state equation can
be solved are called eigenvalues and the corresponding wave functions n
are called eigenfunctions.
2mEn
Ψn = A sin kx = A sin x , where, n = 1,2,3 … .
ђ2
nπx
Ψn = A sin
a
+∞
−∞
Ψn 2 dx = 1 (within the box, the hundred percentage of the
particle is existing, since boundaries prevent them strongly from
escaping outside)
a a
2 dx
nπx
Ψn = A2 sin2 dx = 1
a
0 0
a 2 nπx a
0
sin dx = 2 (standard integral)
a
a
a
Ψn 2 dx = A2 =1
2
0
2
A2 =
a
2
A= is the normalised constant
a
Thus by applying the normal condition (100% existence of the particle within the box)
the constant A has been found out. So the constant A is called as normalized constant.
Normalized Eigen functions:
Eigen function with the normalized constant is called as normalized Eigen function
Wavefunction
𝟐 𝒏𝝅 𝒏𝟐 𝝅𝟐 ђ𝟐
𝜳𝒏 𝒙 = 𝐀 𝒔𝒊𝒏 𝐤𝐱 = 𝒔𝒊𝒏 𝒙 , 𝐰𝐡𝐞𝐫𝐞, 𝐧 = 𝟏, 𝟐, 𝟑 … . and 𝑬𝒏 = 𝟐𝐦𝒂𝟐 , 𝐧 = 𝟏, 𝟐, 𝟑 …
𝒂 𝒂
Solving the Schrodinger equation gives us eigenvalues (energies) and eigenfunctions
(wavefunctions).
The following figure explains the wave functions, probability densities and energy
values of the particle at different energy levels
n=1, ground state
n=2, first excited
Plotting
𝟐 𝒏𝝅
𝜳𝒏 𝒙 = 𝐀 𝒔𝒊𝒏 𝐤𝐱 = 𝒔𝒊𝒏 𝒙
𝒂 𝒂
𝒏𝝅 Max. value of sin x=1
Max. value of 𝒔𝒊𝒏 𝒙 =1
𝒂
For ground state,
Plotting
𝝅 π
𝒔𝒊𝒏 𝒙 = 𝟏 = 𝑺𝒊𝒏 , 𝒙 = 𝒂/𝟐
𝒂 𝟐
Therefore at x=a/2, ψ has maximum value (for n=1)
Free Particle in 3-D box (Qualitative)
Schrödinger eq.
z c
V=0
y b
Or,
a
Wave function and energy eigen value: x
Problem
Solution
Tunneling effect
Quantum mechanical phenomenon: where a wave function can
propagate through a potential barrier.
Nuclear Physics: an alpha particle whose kinetic energy is only a few
MeV is able to escape from a nucleus whose potential wall is perhaps 25
MeV high. The probability of escape is so small that the alpha particle
might have to strike the wall 1038 or more times before it emerges
Tunnel diode
Nanotechnology research: Scanning Tunneling microscope (STM)
Tunneling effect
The transmission probability
T for a particle to pass
through the barrier
ψI+ represents the incoming particles moving to the right
ψI- represents the reflected particles moving to the left
ψIII+ represents the transmitted particles moving to the right
ψII represents the particles inside the barrier, some of which end up in region
III while the others return to region I.
In Region I, the free electrons’ wave motion along one dimension is only
considered. So the wave equation is:
𝑑 2 𝜓I 2𝑚
+ 2 𝐸𝜓I = 0
𝑑𝑥 2 ђ
In Region III,
𝑑 2 𝜓III 2𝑚
+ 2 𝐸𝜓III = 0
𝑑𝑥 2 ђ
Solution of ψI and ψIII
𝜓I = 𝐴𝑒 𝑖𝑘1 𝑥 + 𝐵𝑒 −𝑖𝑘1𝑥 2𝑚𝐸 𝑝 2𝜋
𝑤ℎ𝑒𝑟𝑒, 𝑘1 = = =
ђ ђ λ
𝜓III = 𝐹𝑒 𝑖𝑘1𝑥 + 𝐺𝑒 −𝑖𝑘1𝑥
In Region II, the free electrons’ wave motion along one dimension is only
considered. The free electron faces potential energy U, and U > E. So the wave
equation is:
𝑑 2 𝜓II 2𝑚 𝑑 2 𝜓II 2𝑚
+ 2 (𝐸 − 𝑈)𝜓II == − 2 (𝑈 − 𝐸)𝜓II = 0
𝑑𝑥 2 ђ 𝑑𝑥 2 ђ
𝜓II = 𝐶𝑒 𝑘2 𝑥 + 𝐷𝑒 −𝑘2𝑥
2𝑚(𝑈−𝐸)
Where, 𝑘2 = ђ Boundary condition:
𝜓I = 𝜓II
𝑎𝑡 𝑥 = 0 → 𝑑𝜓I 𝑑𝜓II
=
𝑑𝑥 𝑑𝑥
𝜓II = 𝜓III
𝑎𝑡 𝑥 = 𝐿 → 𝑑𝜓II 𝑑𝜓III
=
𝑑𝑥 𝑑𝑥
The transmission probability T for a particle to pass through the barrier is
the ratio between the flux of particles that emerges from the barrier and the
flux that arrives at it. In other words, T is the fraction of incident particles
that succeed in tunnelling through the barrier.
𝜓III+ 2 𝑣III+ 𝐹𝐹 ∗ 𝑣III+
𝑡𝑟𝑎𝑛𝑠𝑚𝑖𝑠𝑠𝑖𝑜𝑛 𝑝𝑟𝑜𝑏𝑎𝑏𝑖𝑙𝑖𝑡𝑦, 𝑇 = =
𝜓I+ 2 𝑣I+ 𝐴𝐴∗ 𝑣I+
𝜓III+ 2 𝑣III+ 𝐹𝐹 ∗ 𝑣𝐼+ 𝑎𝑛𝑑 𝑣III+ 𝑎𝑟𝑒 𝑣𝑒𝑙𝑜𝑐𝑖𝑡𝑖𝑒𝑠 𝑜𝑓 𝑡ℎ𝑒 𝑒𝑙𝑒𝑐𝑡𝑟𝑜𝑛𝑠
𝑠𝑜, 𝑡𝑟𝑎𝑛𝑠𝑚𝑖𝑠𝑠𝑖𝑜𝑛 𝑝𝑟𝑜𝑏𝑎𝑏𝑖𝑙𝑖𝑡𝑦, 𝑇 = =
𝜓I+ 2 𝑣I+ 𝐴𝐴∗ 𝑖𝑛 𝑡ℎ𝑒 𝑟𝑒𝑔𝑖𝑜𝑛 𝐼 𝑎𝑛𝑑 𝐼𝐼𝐼 𝑎𝑟𝑒 𝑒𝑞𝑢𝑎𝑙
2𝑚(𝑈−𝐸)
𝑡𝑟𝑎𝑛𝑠𝑚𝑖𝑠𝑠𝑖𝑜𝑛 𝑝𝑟𝑜𝑏𝑎𝑏𝑖𝑙𝑖𝑡𝑦 Where, 𝑘2 = ђ
