Chapter 1.

Elemental Quantum Mechanics

Outline: Introduction Some observations in quantum mechanics history Wave-particle duality The Heisenberg Uncertainty Principle Schrdinger equation One-dimensional examples Time-independent perturbation theory

1.1. Introduction
Why do we need quantum mechanics in this course? Quantum mechanics is a subject of importance in semiconductor and related device physics. At the microscopic scale, atoms and molecules and their constituent particles do not obey the familiar laws of mechanics that pertain in the everyday macroscopic world. Due to the very small scale of semiconductor devices, quantum-mechanical phenomena become prevalent. Most new semiconductor devices behave according to quantum-mechanical effects rather than classical effects.

-- Until the end of the 19th century, classical physics had appeared to be sufficient to explain all physical phenomena. Classical physics concepts: is dominated by two fundamental

1.Concept of a particle: -- a discrete entity with definite position and momentum. -- Particles obey Newtons laws of motion. 2. Concept of electromagnetic wave: --an extended physical entity with a presence at every point in space that is provided by electric and magnetic fields. -- Radiations (waves) follow Maxwells equations of electromagnetism.

However, classical laws of mechanics can not explain many phenomena involving electrons and atoms.

1.2. Some critical experiments in quantum mechanics history

Black-body radiation (Planck, 1900)

A black-body is an object that absorbs all the energy that falls upon it and, because it reflects no light, it would appear black to an observer. A closed cavity appears black to the outside. Inside the cavity, the radiation is continuously being absorbed and re-emitted by the walls. A small opening in the cavity will act as a source of radiation. It will give off radiation characteristic of a black-body.

Radiation Characteristic of a Black-body

Classical explanation: failed. Wiens Law was correct only in the short wavelength region. Rayleigh-Jeans Law only matched the experimental curves in the very long wavelength region.

Plancks Radiation Law

2hc 2 I = hc 5 [exp( ) 1] kT

Important assumption: Energy is quantized

Photoelectric Effect (Einstein, 1905)

Experimental results:
The maximum kinetic energy of the photoelectron (Em) linearly increases with the frequency of light , when > 0; but is independent of the intensity of the light source. When < 0, no photoelectron is emitted. even for most intense beams of light.

Explanation of the photoelectric effect Classical explanation: failed. Increasing the intensity of the light beam would deliver more energy to the electrons. If the intensity of the light is large enough to overcome the work function of the material, an electron would be emitted from the surface independent of the incident frequency. -- In contradiction with the experimental results.

Quantum physics explanation:

Light energy is contained in discrete units rather than in a continuous distribution of energies. The quantized units of light energy can be considered as localized packets of energy, called photons. The amount of energy in each photon is h. According to Einsteins theory, the experimental result can be explained by the following equation: Em = h - q q -- the work function, ( 0) h -- photon energy

Light also has particle nature. wave-particle duality

Atomic Spectra and the Bohr model of hydrogen atom (Bohr, 1913)
emission spectrum for hydrogen

= c/

Empirical forms:

Rydberg constant (R = 109.678 cm-1)

Postulations:
1. Electrons exist in certain stable, circular orbits about the nucleus. (Imply: The orbiting electron does not give off radiation) 2. The electron may shift to an orbit of higher or lower energy, gaining or losing energy equal to the difference in the energy levels (by absorption or emission of a photon of energy h).

Bohr model

3. The angular momentum p of the electron in an orbit is always an integral multiple of Planks constant divided by 2. p = n (h/2) = n , n = 1, 2, 3, 4,

The angular momentum p = mr. Applying the assumption 3 (Eq. (1.5), we have mr = n , n = 1, 2, 3, 4,
(1.7)

4 0 n 2 h 2 rn = mq 2
Subscript n indicates the nth orbit.

Bohr radius
The radius of the smallest orbit (n = 1) r1 = 0.53

Energy
From Eqs. (1.9) and (1.7) we can obtain

q2 4 0 nh

Thus the kinetic energy of the electron is

The potential energy is ( (electrostatic force) (the distance) )

Total energy of the electron in the nth orbit:

The energy difference between orbits n1 and n2:

The frequency of light given off by a transition between the orbits:

1.3. Wave-particle duality

Youngs double-slit experiment with electrons as the source

Electron can behave as if it were a wave!

de Broglie wave-particle duality principle (1924)

p -- the momentum of a quantum-mechanical particle -- the wavelength of the light wave, de Broglie wavelength h -- the Plancks constant

1.4. The Heisenberg Uncertainty Principle

The nature of motion predicted by quantum mechanics is very different from our ordinary experience. Knowing the precise position of a particle is generally impossible in quantum mechanics. Quantum mechanics only predicts the relative likelihood (probability) that a particle will be found in a variety of locations -- much different from classical mechanics. The Heisenberg uncertainty principle : Certain sets of conjugate observables simultaneously known with infinite precision. can not be

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For example: ,

One implication of the uncertainty principle is that we can not properly speak of the position of an electron, for example, but must look for the probability of finding an electron at a certain position.

1.5. Schrdinger equation

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1.5.1. The expression of Schrdinger equation

We know that in order to describe the behavior of waves we need to solve an appropriate wave equation. The solutions of the wave equation (a differential equation) give us the allowed forms of the wave.

If particles have a wave-like behavior, what is the nature of the equation they satisfy?

Schrdinger equation:

Laplacian operator Define (x, y, z, t) = (x, y, z)(t), then Schrdinger equation can be written as:

Schrdinger equation can not be derived from any fundamental principle just as Newtons equation that can not be derived

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The correctness of the Schrdinger equation To simplify, consider one-dimensional, time-independent, free particle (means V = 0) situation

general solution

k -- wave number , k = 2/.

Applying de Broglie wave-particle duality principle:

p=
Total energy

kinetic energy of the particle

V = 0 for free particle, correct conclusion from the Schrdinger equation

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1.5.2. Quantum mechanical operators

T+V=E

h2 2 + V ] 2m

Schrdinger equation!

1.5.3. Physical meaning of wave function

The wave function is defined as the probability amplitude, and its modulus square as the probability density.

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Probability related issues

To find the average value of a function of x, f (x)

(x) -- the probability density function (x)dx -- the probability of finding the particle in a range from
x to x+dx Since the particle will be somewhere, this implies that (normalization condition) In three-dimension

If we know wave function, then we can get average value of a physical variable. The average value Q of any variable Q:

(Qop is an operator defined in table 1.2.1)

The normalization condition is:

(Integrate over the whole spatial volume that the particle may appear.)

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1.5.4. Eigenvalue equation, eigenfuction and eigenvalue

Eigenvalue equations are equations of the type An = ann A -- an operator an -- a number A solution n of such an equation is called an eigenfuction corresponding to the eigenvalue an of the operator A. The time-independent Schrdinger equation (Eq. 1.23) can be written in the form of the eigenvalue equation H = E (1.32)
h2 2 +V 2m

(1.31)

where the Hamiton operator (or Hamitonian) H =

Degeneracy If more than one linearly independent eigenfuction corresponds to the same eigenvalue, this eigenvalue is said to be degenerate. The degree of degeneracy is defined as the number of linearly independent eigenfunctions corresponding to that eigenvalue.

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1.5.5. Orthogonality
Two wave functions m and n are said to be orthogonal when they satisfy the condition m* n d3r = 0 (m n) (1.33)

where the integral goes over all space. We claim that two energy eigenfunctions m and n belonging to different energy eigenvalues Em and En are necessarily orthogonal.
(Note that with the same energy eigenfunction, i.e., m = n, n* n d3r = 1. This is the normalization condition.)

1.6. One-dimensional examples

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1.6.1. Particle in a one-dimensional infinite square-well potential

V(x) = 0, when 0 < x < L V(x) = , when x 0 or x L

The particles motion is restricted within the region II. For simplicity, we define the potential in region II as zero. The Schrdinger equation in the well (region II):

The general solution:

Find boundary conditions: One basic postulate of quantum mechanics is: Each particle in a physical system is described by a wave function . This function and its space derivative () are continuous, finite, and single valued. At x = 0, = I = 0 At x = L, = III= 0

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Apply boundary conditions:

To determine D, we can use the normalization condition:

The wave functions:

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Review the concepts from this example (1): Probability density:

n = |n|2 = n*n =

2 n sin 2 ( x) L L
2 n sin 2 ( x)dx L L

The probability of finding a particle in region L1-L2:

Pn = n n dx =
L1 L2 * L2 L1

The average value Q of any variable Q: Q = *Qopdx For example: Orthogonality: x = *xdx m* ndx = 0 px = *(-ih )dx x (m n)

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Review the concepts by this example (2): Eigenvalue equation :

Solution:

The eigenfuction of the Hamiton operator

The eigenvalue of the physical variable, the total energy

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