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Basics of Quantum Mechanics and Solid State Physics

(Gekürztes Skript: 34 th IFF Spring School 2003, Research Centre Jülich)

Hans Lüth

1. Introduction

Nanoelectronics is the natural continuation of microelectronics to smaller and smaller dimensions, from the micrometer to the nanometer scale. It is typical for nanoscaled semiconductor devices that their dimensions have reached the length scale of the electron de Broglie wavelength. Thus, the wave nature of carriers cannot be neglected and in the near future even device simulations for essentially classical device structures are confronted with a real quantum mechanical description rather than with (semi)classical models. This is in particular true for novel quantum devices whose performance is based on quantum mechanical principles such as resonant tunnelling diodes (RTD) and transistors (RTT), single electron transistors (SET), spin transistors etc.

Nanoelectronics understood merely as an electronics which is based on nanoscaled quantum devices, processes information still according to classical information technology, i.e. by means of bits in a classical von Neuman computer architecture. An important revolutionary step further would be the implementation of quantum information technology into solid state nanoelectronics. Quantum systems can exist in superposition states, which simultaneously contain many parts of information – in terms of so-called quantum bits (qubit) corresponding to a high number of classical states (bits). A complex quantum machine could thus process an exponentially large number of classical calculations in one run. While some individual quantum gates have been made and some very simple quantum algorithms have been run with massy, few-qubit nuclear magnetic resonance (NMR) systems, it is a great challenge for the future to realize much larger quantum computers on the basis of integrated, nanoscaled solid state electronic circuits. The major obstacle here are the very short dephasing times, during which quantum mechanical superposition states decay due to entanglement with the environment.

At the basis of it all, be it nanoelectronics in classical information processing systems or be it nanoelectronics in eventual quantum computers, are the fundamental rules of electronic properties of solids and solid nanostructures. Even classical semiconductor physics could emerge only after the advent of a quantum mechanical understanding of solid matter.

This first article, therefore, is intended to repeat some basics of quantum mechanics, solid state physics and low dimensional systems with emphasis on topics which are necessary to better understand the following lectures.

2.

Basics of Quantum Mechanics

2.1

General Frame

The underlying basic principle for the understanding of the atomistic world, is in contrast to classical physics, that matter has simultaneously particle and wave-like character. First hints came already from Einsteins quantum hypothesis, that light consists of quanta having the

energy W

from numerous diffraction experiments with material particles (electrons, neutrons etc.), where interference patterns can only be explained by attributing to a moving particle such as an electron, a neutron etc. a wave with frequency

with ω being the frequency of the electromagnetic radiation, Evidence came

= hω

ω =

W

=

1

mv

2

=

2

p

h

2

h

2 m

h

(1)

(Achtung: Energie hier immer mit “W” bezeichnet, anstelle von “E” )

and a wavelength

λ

=

2 πh

p

,

the de Broglie wavelength ( p = mv ).

(2)

In this quantum mechanical description a free particle (moving in a spatially constant potential) can no longer be described by a classical trajectory r (t) but rather by a plane wave

ψ

(

r

,

t

)

=

c

e

i

(

k r

−ω

t

)

(3)

W =

1

2

2 = hω being the energy of the particle and p = mν = hk its momentum

with

vector. Particle propagation is wave-like whereas the detection process reveals the particle character by transferring a well defined quantum of energy to the detector at a particular site in space. The only reasonable interpretation of the wave function (3) in connection with the particle picture is in terms of a probability amplitude, where (r,t)| 2 = ψ * ψ is the probability (density) of detecting a particle in r at a time t. Since the wave function (3) has non-vanishing values everywhere in space, the propagation of a particle has to be described by a wave packet, a superposition of many plane waves (in its simplest form a gaussian packet), i.e. in one dimension:

mv

ψ

( x

,

t

)

=

dk

e

k 2 k

k

0

2

e

i

(

kx

−ω

t

)

=

dk a k

(

) e

i

(

kx

−ω

t

)

(4)

This wave packet is centered in k-space around one center wave vector k 0 and in real space its maximum amplitude propagates with the group velocity

v

0

=

∂ω ∂ k
∂ω
k

k

0

.

(5)

This group velocity v 0 is identified with the classical velocity of the particle.

The description of particle propagation as the propagation of a wave packet includes already the uncertainty principle of quantum mechanics. Assuming a gaussian distribution a(k) in (4) for the different plane waves contributing to the wave packet ψ(x,t) the spatial half width x of the peaked function ψ(x,t) is inversely related to the half width k of the k-distribution by

x k 1

.

(6a)

Assuming the particle picture this is identical to

x p h

,

(6b)

which means that a well defined space coordinate x of a particle implies a highly undefined momentum p. Location x and momentum p of an atomic particle, so-called complementary variables, cannot be determined as sharp values simultaneously. The product of their margins of error equals Planck’s constant h = h / 2π .

This directly leads to the fundamental fact in quantum mechanics, that given a general wave

function ψ(r,t) the important quantities, location r, momentum p and energy W of a particle can no longer be simple sharp numbers as in classical mechanics, but rather they must result as statistical mean values from corresponding measurements of space, momentum, energy etc. The adequate mathematical description is that of observables which are attributed to the measured quantities x, p, W etc. From the wave function (3) of a freely moving particle and

from the particle-wave-relations (1) and (2) we easily find out, that momentum

p = hk and h ∂ ∂ x and i
p = hk
and
h
∂ ∂
x
and
i
energy W h − ∂ ∂t i
energy W
h
∂t
i

= hω

can be regained from the ψ-function by applying the operations

on the wave function. The observables momentum and energy of a particle are

therefore in general defined by the operators

p = h

ˆ

i

x

,

ˆ

H =

h

i

t

 

(7)

,

(8)

ˆ

where H

space operator xˆ is a simple multiplication by the coordinate x.

is called the Hamilton-operator for the energy observable. In this description the

We can see that operators, in their function on a wave function, can not be commuted in general. The operation of xˆˆp on ψ(x,t)is not identical with pˆxˆ on ψ(x,t), but rather

(xˆˆp pˆxˆ) ψ(x,t)=iħψ(x,t) .

This is valid for all kinds of ψ and we define

[

xˆ, pˆ

]

= xˆpˆ pˆxˆ = ih

.

(9a)

(9b)

as the commutator (operator) of the space and momentum operators, which does not vanish. In general, in quantum mechanics, operators which do not commute, belong to observables

which obey an uncertainty relation as do xˆ and

determined simultaneously as sharp numbers but rather within certain limits of uncertainty.

(6b); their measured values can not be

pˆ

Given a general wave function ψ(x,t) in one dimension, the results of x, p and W- measurements are statistical mean values so-called expectation values (they are expected from the outcome of the exeriment). In general a wave function is normalized, i.e.

dx

 

*

ψ

(

x t

,

)

ψ

(

x t

,

)

=

1

,

(10)

since the total probability to find the particle somewhere (obtained by summing up over the

entire volume under consideration) must be one (certainty). Thus the expectation values of the

ˆ

xˆ,pˆ , H operators are written as

* x = ∫ dx ψ x ψ = ψ x ψ
*
x
=
dx
ψ
x
ψ =
ψ
x
ψ

,

h ∂ h ∂ * p = ∫ dx ψ ψ = ψ ψ i
h
h
*
p
=
dx
ψ
ψ =
ψ
ψ
i
x
i
x

,

− h ∂ − h ∂ * W = ∫ dx ψ ψ = ψ
h
h
*
W
=
dx
ψ
ψ
=
ψ
ψ
i
t
i
t

.

(11a)

(11b)

(11c)

It is useful to apply the so-called bra-ket Dirac notation where the integral is described by the bracket (bra-ket) symbol | and the bra wave function | always is the complex conjugate of the ket | .

In fact, the Dirac notation means a lot more than merely an abbreviation for the integrals (11a

– 11c).

transponed vector, while ϕ ψ is the generalized scalar product of two state vectors in

its complex conjugate

ψ
ψ

describes an abstract state vector in Hilbert space and ψ

describes an abstract state vector in Hilbert space and ψ Hilbert space. In this notation (10)
describes an abstract state vector in Hilbert space and ψ Hilbert space. In this notation (10)
describes an abstract state vector in Hilbert space and ψ Hilbert space. In this notation (10)
describes an abstract state vector in Hilbert space and ψ Hilbert space. In this notation (10)

Hilbert space. In this notation (10) is expressed as ψ ψ = 1. If n are normalized orthogonal

vectors (counted by n) which span a complet “coordinate sytem” in Hilbert space, i.e. which contains

sytem” in Hilbert space, i.e. which contains each linearly independent “direction” in Hilbert space,

each linearly independent “direction” in Hilbert space, every general state vector ψ can be

expanded in a series ψ = ∑ c n with n m = δ and
expanded in a series
ψ =
c
n
with
n m
= δ
and
∑ n
n
nm
n n

n

ˆ

= 1

.

(12)

where

c

n

=

n ψ
n ψ
n n nm n n n ˆ = 1 . (12) where c n = n

is the projection of the state ψ

onto the

n
n

direction.

The fundamental dynamic equation for the determination of the ψ-function (replacing mv& = K in classical mechanics), is the so-called Schrödinger equation:

h

2

i r

t

ψ

t

h

,

2

m

(

)

=

∆ + V

(

r

)

(

ψ r

,

t

)

(13a)

This is a linear differential equation which has been proven so far as the best non-relativistic equation for the description of one particle dynamics in atom and solid state physics. It is the

basis for the one-particle description of metals and semiconductors which is treated in the forthcoming chapters.

ˆ 2 With H = − h ( written ∂ ˆ i h ψ r
ˆ
2
With
H = − h
(
written
ˆ
i
h
ψ r
(
,t)
=
H
t
ˆ
i
h
=
H
ψ
t ψ

2

)

m ∆ + V

(

ψ r

,

t

)

(

r

)

,

as the Hamilton operator for the energy observable (13a) is

or in general Dirac notation

(13b)

ˆ

Since for stationary problems H

with an ansatz

does not depend on time we can separate in space and time

ψ(r,t) = f (t) ϕ(r)

and find

1

1

f

( )

t

t

(

ϕ

r

)

i

h

f

( )

t

=

 

(14)

ˆ

(

H

ϕ

r

)

=

W

=

const

,

(15)

where the left side is only dependent on time, while the right side only depends on space. From (15) follows the solution

f

( )

t

=

exp

i

W

h t

(16)

for the time dependence of all stationary solutions, while the spatial part of the wave function ϕ(r) obeys an eigenvalue equation for the Hamilton operator

ˆ

ˆ

Hϕ(r) = Wϕ(r)

, or in Dirac notation

H

ϕ = W ϕ
ϕ
= W ϕ

(17)

All operators describing observables in quantum mechanics have real eigenvalues (in equ. (17) the energy eigenvalues W=W n ) and a complete, orthogonal set of eigenfunctions ϕ n (r) (12) which are obtained as the result of a measurement of that particular observable. When the wave function of a particle is a particular eigenfunction ϕ n (r) of an observable, measurement of that observable yields the single sharp eigenvalue (W n in (17)) instead of the statistical mean values or expectation values (11), when the initial wave function is not eigenfunction of the operator ascribed to the observable (particular type of measurement).

 

ˆ

ˆ

Operators

A

and

B ,

which

have

the

same

ˆ ˆ AB ψ = BA ˆ ˆ ψ
ˆ ˆ
AB ψ
= BA ˆ ˆ ψ

, which is shortly expressed as

system BA ˆ ˆ

=

AB ˆ ˆ

of

 

ˆ

eigenfunctions

ˆ

A, B

 

=

0 .

commute,

i.e.

ˆ

In abstract Dirac notation we can say, an Operator

momentum etc.) has a spectrum of eigensolutions

from the eigenvalue equation

(physical quantity as energy,

n = ϕ with eigenvalues ω n as derived

n
n
ˆ Ω n = ω n . n
ˆ
n
= ω
n
.
n

(18)

Then a measurement of on a general state ψ always gives statistically one of the

which is given by the

eigenvalues ω n as the measured result, and this with a probability

ω n as the measured result, and this with a probability 2 c n expansion of
2 c n
2
c
n
expansion of ψ ψ = ∑ c n n
expansion of ψ
ψ
=
c
n
n

in the “coordinate system”

n
n

(orthonomal set of eigenfunctions)

 

(19)

into the

n
n

“direction”:

 

(20)

n

into the n “direction”:   (20) n The probability amplitude c n is the projection of

The probability amplitude c n is the projection of ψ

c = n ψ . n
c
=
n ψ
.
n

In this context it is important to remind that the wave function ψ (r) discussed so far, is the

, where

representation of the general state vector ψ

the , where representation of the general state vector ψ in the system of space eigenvectors

in the system of space eigenvectors

r
r
state vector ψ in the system of space eigenvectors r the r kets form the continuous

the r kets form the continuous spectrum of eigenfunctions of the space operator (simple multiplication). Therefore the following relations hold

rˆ = r

ψ

(

r

2.2

)

=

' r ψ , r r Superposition
'
r
ψ
, r
r
Superposition

= δ

(

r

'

r

)

,

3 ˆ ∫ d r r r =1 .
3
ˆ
d r
r
r
=1
.

(21)

Quantum mechanics gives rise to completely unexpected behaviour in comparison with classical mechanics. One central aspect hereby is that the Schrödinger equation (13) is a linear differential equation which garantees that a linear combination (19) of eigensolutions also is a more general solution of the problem. But in contrast to classical statistics the complex

. This

probability amplitudes r ψ =ψ (r ) are superimposed rather than the probabilities

( r ) are superimposed rather than the probabilities 2 ψ gives rise to interference effects
2 ψ
2
ψ

gives rise to interference effects in so called superposition states, which are not seen in classical physics. In the simple case of a double slit interference experiment with particles (Fig. 1a) two plane waves originating from two different openings at r 1 and r 2 form the

superposition state (

k

1

k

2

= k

)

ψ ( r

)

=

c

(

e

i

k

(

r

r

1

)

+

e

i

k

(

r

r

2

)

)

,

(27)

which is the general solution of the Schrödinger equation, if we do not determine by any sort of experiment, through which opening the particle is moving (“which way” information). The observed

probability density

2 ψ ( r )
2
ψ
(
r
)

at r on the screen is then

2 ψ ( r )
2
ψ
(
r
)

=

ψ ψ

=

2c c 1

[

+

cos

k

( r

1

r

2

)

 

(28)

with k(r 1 -r 2 ) the phase difference between the two partial waves. The cosinus interference term is inherent to the superposition state in the double slit experiment. It is just what makes quantum mechanical particle (wave-like) propagation different from classical behaviour.

(wave-like) propagation different from classical behaviour. Fig. 1: Double slit (gedanken) experiment with electrons

Fig. 1: Double slit (gedanken) experiment with electrons (a) or atoms (b).The electron particle waves originating from two screen openings r 1 and r 2 produce an interference pattern on a screen at large distance from r 1 and r 2 (k 1 k 2 k).

3. Electronic Properties of Solids

Since nanoelectronic devices rely, in their performance, on the electronic properties of solids, it is necessary to remind some fundamental facts, about electronic states and electronic transport in crystals. In particular the distinction between metals and semiconductors is of central importance.

3.1 Electronic Band Structure: Metals and Semiconductors

A crystal, such as an ideal Si-crystal has translational symmetry, its atoms are ordered along lines in the crystal such that the potential in which the electrons of the crystal move, can be written as

V(r)=V(r+n 1 a 1 +n 2 a 2 +n 3 a 3 )

,

(32)

with n i as integer numbers and a i the elemental translation vectors (spanning the elementary cell of the crystal). A crystal volume of 1cm 3 contains about 10 23 electrons. A simple but very powerful approximation is the single-particle approximation, where the dynamics of only one single electron is considered in the periodic crystal potential (32). But then the potential contains not only the Coulomb fields of the positive atomic cores but also in an indirect way the screening action of all other electrons except the one we consider. With this drastic approximation we can use the one-electron Schrödinger

equation (13) or when we consider stationary states the time independent equation (17), where contains the periodic potential (32).

ˆ

H

 

ˆ

Since V(r) and also

H

have crystal periodicity, one can evaluate all interesting quantities including

V(r) in a Fourier series

V (

r

)

=

V

G G

e

i

G r

,

(33)

rather than in a Fourier integral, where G=hg 1 +kg 2 +lg 3 are discrete points of the so-called reciprocal space (h, k, l integer) of wave vectors, k, with g i the spanning vectors of the reciprocal elementary cell.

i the spanning vectors of the reciprocal elementary cell. Fig. 2: A plane oblique lattice (left)

Fig. 2:

A plane oblique lattice (left) and its corresponding reciprocal lattice (right). The reciprocal lattice vectors g1 and g2 lie perpendicular to a2 and a1 in real space.

For every Bravais lattice in real space one defines a reciprocal lattice (Fig. 2) with primitive vectors gi by

g

i

a

j

=

πδ

2

ij

,

This is satisfied by

g 1 =2π(a 2 x a 3 )/V z ,

i

,

j

(1,2,

3)

.

(34a)

g 2 =2π(a 3 x a 1 )/V z ,

g 3 =2π(a 1 x a 2 )/V z

(34b)

where V z =a 1 . (a 2 x a 3 ) is the volume of the elementary cell in real space. For a cubic lattice the reciprocal lattice is again cubic with g i =2π/a i . In general, vectors in real and reciprocal space (of wave vectors) are related to each other by

G hkl . (n 1 a 1 + n 2 a 2 + n 3 a 3 ) = 2πm,

m integer.

(35)

For the solution of the Schrödinger equation (13) with periodic potential (32) one evaluates both wave function ϕ(r) and potential V(r) in plane waves exp(i k·r). The periodic potential then is the Fourier series (33) and the whole problem shows up to be periodic in the reciprocal space of wave vectors k. The general time independent wave function of the electron has the general form

ϕ

(

r

)

=

u

k

(

r

) e

i k r

(36)

with u k (r) being periodic in real space, i.e. a plane wave with amplitude modulation u k (r); this is called a Bloch wave, and similarly as for simple plane waves being solutions of (13) in a constant potential, they can be characterized by their wave vector k. The translational symmetry of real space transfers into reciprocal space such that the energy eigenvalues of the electron W(k) exhibit translational symmetry in reciprocal space:

W

( )

k

=W ( k + G

hkl

)

.

(37)

This symmetry property allows a qualitative insight into the electronic properties characteristic of electrons moving in a periodic crystal lattice.

We consider a one-dimensional crystal of macroscopic dimension (length L) with lattice constant a and assume at first that the periodic potential V(x) is negligibly small, i.e. V const

(= 0). Then the energy eigenvalues W(k) are those of a free electron,

parabola in k-space. Now, in a gedanken experiment, the periodic potential is “switched on” gradually, such that the energetic effect remains negligible, but the symmetry property of translational symmetry starts to be effective, i.e. the energy eigenvalues now have the property (37)

2
2

W = hk (2m) , a

W k

( )

=W ( k + G

h

)

,

(38)

In reciprocal space the energy parabola of the free electron has to be repeated on the k-axis,

each time originating at multiples of the reciprocal lattice vector G

(Fig. 3a). The

(Γ) point is called the 1 st Brillouin

two

neighbouring parabolae intersect and there is a degeneracy of the energy eigenvalues. The two corresponding solutions of the Schrödinger equation belonging to the two parabolae are equivalent. Since the Schrödinger equation is a linear differential equation the most general solution at this k-value is a superposition of both particular solutions. For negligible potential variations the corresponding plane waves are

periodicity volume in k-space centered around the k zone. At the edges of the Brillouin zone, i.e. at

= 2π / a

G /

= 0

+ G / 2 = π / a

and

2 = −π / a

e iGx /2

and

e

i

[(

G

/2)

G

]

= e

iGx /2

(39)

The most general solutions at G/2 are therefore the two linear superpositions

ψ

+

ψ ∝

(e

(e

iGx

iGx

/2

/2

+

e

e

iGx

iGx

/2

/2

)

)

cos(

π

x

a

)

sin(

π

x

a

)

.

,

(40a)

(40b)

Fig. 3a) The parabolic energy curves of a fr ee electron in one dimension, periodically

Fig. 3a) The parabolic energy curves of a free electron in one dimension, periodically continued in reciprocal space. The periodicity in real space is a. This W(k) dependence corresponds to a periodic lattice with a vanishing potential (“empty” lattice).

b) Energy dispersion curves W(k) for a one-dimensional lattice (lattice constant a) in the extended zone scheme. As can be seen, the quasi-free electron approximation gives rise to forbidden and allowed energy regions due to the opening of band gaps. The parts of the bands corresponding to the free-electron parabola are indicated by the thick lines.

Fig. 4a) Qualitative form of the potential energy V(x) of an electron in a one-dimensional

Fig. 4a)

Qualitative form of the potential energy V(x) of an electron in a one-dimensional lattice. The positions of the ion cores are indicated by the points with separation a (lattice constant).

b) Probability density ρ

+

=

ψ ψ

+

+ for the standing wave produced by Bragg reflection

at k=+π/a, the upper edge of band (1) in d).

c) Probability density ρ at k=+π/a in d).

= ψ ψ

for the standing wave at the lower edge of band (2)

d) Splitting of the energy parabola of the free electron (- - -) at the edges of the first Brillouin zone (k=+π/a in the one-dimensional case). To a first approximation the gap is given by twice the corresponding Fourier coefficient V G of the potential. Periodic continuation over the whole of k-space gives rise to continuous bands (1) and (2), shown here only in the vicinity of the original energy parabola.

According to Fig. 4 the probability density

ψ ψ

accumulates negative

charge in between the positive atomic cores. In comparison with the state of a travelling wave exp(ikx), where the charge density is homogenous all over the crystal, the ψ thus means an increase of the energy of the electron, whereas ψ + is related to a lower electronic energy. The originally degenerated states at ±G/2 split off and a forbidden gap in the spectrum of one- electron states is opened at the Brillouin zone boundaries (Fig. 3). As a consequence the electronic states in a periodic crystal, unlike for the parabola W(k) of the free electron, now form allowed and forbidden bands on the energy scale. Within a band of allowed states W(k) shows an oscillatory behaviour as a function of the wave vector k of the Bloch states (20). Because of periodicity in k-space the W(k) dependence can be restricted for practical reasons to the 1 st Brillouin zone. Near the lower and upper energetic edges of the bands a parabolic description of the W(k) curves is adequate. The origin of allowed electronic bands in a crystal can also be traced back to the interaction of neighbouring atoms by overlap of the bonding atomic orbitals. Electronic bands can thus be characterized by the atomic orbitals from which they originate, e.g. sp-bands or d-bands etc.

the location of the positive atomic core (minimum of V(x)) while

+ accumulates negative electronic charge at

+

ψ ψ

Fig. 5a) Construction of the first Brillouin zone for a plane oblique lattice. The zone

Fig. 5a)

Construction of the first Brillouin zone for a plane oblique lattice. The zone boundary consists of perpendicular bisectors of the shortest reciprocal lattice vectors.

b)

The Brillouin zones of the face centered cubic, body-.centered cubic and hexagonal lattices. Points of high symmetry are denoted by Γ, L, X etc. The surfaces enclosing the Brillouin zones are parts of the planes that perpendicularly bisect the smallest reciprocal lattice vectors. The polyhedra that are produced by these rules of construction can be drawn about every point of the reciprocal lattice. They then fill the entire reciprocal space. The cell produced by the equivalent construction in real space is known as the Wigner-Seitz cell. It can be used to describe the volume that one may assign to each point of the real crystal lattice.

The extension to three dimensions (3D) is straightforward, but much more complex W(k) functions in the 3D reciprocal k-space are obtained. Even for the most common 3D bcc and fcc lattices Brillouin zones as periodicity volumes in k-space are complex polyhedra (Fig. 5). W(k) dependencies are then plotted as curves along symmetry directions, e.g. Γ–X, X–W etc., to give a rough overview over the Bloch state energies as a function of k-vector. As an example the calculated band structure of Si along symmetry lines L–Γ–X is shown in Fig. 6 [4]. A totally forbidden band (shaddowed) is seen which is characteristic for semiconductors.

The important distinction between a semiconductor and a metal is made on the basis of the occupancy of electronic states W(k). So far only the quantum mechanically possible electronic states were calculated. Their occupancy with electrons is controlled by the Pauli- principle, which is valid for all kinds of Fermions, i.e. elementary particles with spin 1/2. Electrons of course are Fermions, they obey the so-called Fermi-statistics. According to the Pauli-principle non-interacting Fermions can occupy a quantum mechanical state such as ψ + or ψ only one times. Since in our consideration so far the two spin orientations of the electrons were not taken into account, the electronic states described by the band structure W(k) can be occupied by two electrons (opposite spins) at maximum. Up to a certain energy the states of the band structure W(k) are thus filled, each with two electrons. When the highest occupied state is identical with the upper energetic edge of an electronic band which is separated from higher lying bands by an absolute gap as for Si in Fig. 6 then this material is a semiconductor . In order to excite electrons, they have to overcome the gap in the band structure, since no continuum of empty states is available in direct energetic neighbourhood of the highest occupied states.

energetic neighbourhood of the highest occupied states. Fig. 6 Calculated bandstructures of silicon and germanium.

indirect semiconductors, i.e. the maximum of the valence band and the minimum of the conduction band are at different positions in the Brillouin zone. The minimum of the conduction band of silicon lies along the ΓX=[100] direction and that of germanium along the ΓL=[111] direction. The calculation for Ge is relativistic. The spin-orbit splitting in the upper valence band near Γ is therefore resolved in contrast to Si.

When the highest occupied energy level falls into the continuum of an allowed energy band, this band is partially occupied and partially empty. Electrons can be excited with infinitely small energy quanta and the material is a metal. As an example the band structure of Cu is shown in Fig. 7 along some symmetry lines [5]. The highest occupied energetic state in a metal (at zero temperature T) is called Fermi-level E F . For Cu the Fermi energy E F crosses the energetically wide continuum of the W(k) band which is derived from the atomic Cu s-states. Characteristic for transition metals are the energetically sharp, relatively flat electronic bands, which are derived from the atomic d-states. In Cu these bands are all occupied, i.e. the Fermi level W F lies approximately 2 eV higher than the upper d-band edge. For other transition metals as Fe, Ni, Pt the d-bands are partially empty and the Fermi energy W F lies within the d-bands.

and the Fermi energy W F lies within the d -bands. Fig. 7 Bandstructure W(k) for

Fig. 7 Bandstructure W(k) for copper along directions of high crystal symmetry (right). The experimental data were measured by various authors and were presented collectively by Courths and Hüfner [5]. The full lines showing the calculated energy bands and the density of states are from [5]. The experimental data agree very well, not only among themselves, but also with the calculation.

For many purposes it is not necessary to know the complete W(k) dependence of the electronic band structure but rather the number of states dZ lying between W and W+dW, i.e. the density of states, is interesting (Fig. 7b).

This is easily calculated by an integration in k-space

dZ

=

V W

(2

π

)

3

+ dW

W

d

3

k

=

D W

(

)

dW

(41)

Here we have to take into account, that our crystal does not have infinite dimensions, but rather a macroscopic length of L or a volume V=L 3 with L of typically 10 8 Å = 1 cm. This means, that the electronic waves, the Bloch states, can only have wave vectors k or wavelengths which fit as multiples into the length L. This leads to the restrictions k i =2π n i /L for the 3 coordinates (i=1,2,3) with n i as integers and discrete possible k i values having distances 2π/L from each other. Since however the 1 st Brillouin zone has a diameter of G=2π/a, where a, the atomic distance is about 10 8 L, k can nevertheless be assumed as quasi continuous in k-space. But in k-space one has to attribute a volume of (2π) 3 /L 3 =(2π) 3 /V to each quantum state; the inverse value shows up in (41). If the k-volume element d 3 k is separated into an area element dS E on the energy surface and a component dk normal to this surface, i.e. d 3 k=dS F dk , then with dW=grad k Wdk one has for the density of states (related to the crystal volume V)

D W

(

)

dW

=

  1 dS W  ∫  3 (2 π ) grad W (
1
dS
W
3
(2
π
)
grad
W
(
k
)
W
(
k
) =
const
k

dW

(42)

This density of states

D(W) is high in regions of flat bands (e.g. d-bands in Fig. 7) since

k W(k)is small. Near maxima or minima of the band structure W(k) has a parabolic k-

dependence W k 2 , thus grad k W1 k 1 , but the integration over the energy surface restores a k-dependence of D(W). The density of states near a maximum or minimum thus

grad

density of states near a maximum or minimum thus  grad behaves as D ( W

behaves as D(W) k W , just similar to a free electron gas.

3.2 Fermi-Statistics in Metals and Semiconductors

According to the Pauli-Principle each electronic state can only be occupied by one electron or by two if spin orientation is not taken into account. If we plot a probability function 1<ƒ(W)<1 for the occupancy of states with energy W for vanishing temperature T, it must be

a step function, which switches from the value 1 (occupied) to 0 (non occupied) at the Fermi

energy W F . Here W F is given in a metal with continuously lying states by the maximum number of electrons which can occupy the states in the band. For increasing temperatures electrons deep below E F can not be excited, they find no empty states in their energetic neighbourhood. Only electrons slightly below E F can be excited to empty states slightly above

W F . For higher temperatures ƒ(W) therefore must exhibit a “smeared out” step near W F (Fig.

8).

Fig. 8 The Fermi distribution function at various temperat ures. The Fermi temperature -) O

Fig. 8 The Fermi distribution function at various temperatures. The Fermi temperature

-)

O

T F =W

F

/

k

has been taken as 5x10

4 K. The tangent at the point of inflection (-

intersects the energy axis at 2kT above W

F

O at all temperatures.

A detailed thermodynamical derivation of ƒ(W) being based on Pauli-principle and the

undistinguishability of electrons yields the mathematical expression.

f

(

W T

,

)

=

1

e

(

W

W

F

)/

k

B

T

+

1

.

(43)

In order to get an impression of the shape of the Fermi function near W F , one has to consider

the typical energetic width of an electronic band. For Cu (Fig. 7) E F lies about 8 eV above the s-band minimum. In contrast, at room temperature k B T amounts to (1/25) eV, i.e. even at room temperature ƒ(E) has a relatively sharp Fermi edge: The region, over which ƒ(E) deviates significantly from the step function is of the order of 2 k B T to each side of W F (Fig.8).

When in a metal the Fermi-energy W F cuts the band structure W(k) in the lower part of the

(m*, the so-called effective mass,

band, where W(k) is essentially parabolic

formally describes the reciprocal curvature of the energy parabola), the Fermi surface

is essentially a sphere with radius k F , the so-called Fermi wave vector. The

(

k

)

h

2

2

k 2

m

W

W

F

(

k

)

= h

2

2

2

k

F

m

Fermi surface is fully contained in the 1. Brillouin zone. This case is given for monovalent alkali metals. For noble metals as Cu, Ag and Au the Fermi surface touches the boundary of the Brillouin zone. A purely parabolic energy dependence of W F (k) is no longer given and the Fermi-surface becomes a deformed sphere with extensions into the neighbouring Brillouin zones (Fig. 9a) [6]. For transition metals, where W F crosses the band structure in regions of

complex d-band structures, the Fermi surfaces get very complicated (“monsters”) shapes in k- space (Fig. 9b) [7].

3.3 Dissipative Electronic Transport: The Electrical Resistance

Electrical conduction arises from electric field induced propagation of free electrons in a partially filled band of a metal or in semiconductors of free electrons in the conduction band and/or free holes (empty electronic states) in the valence band. In all these cases electrons and holes are described quantum mechanically by wave packages of Bloch waves (36) and the

of the wave package. Given the

particle velocity v(k) is the group velocity (1 /

h )W

k

electronic band structure W(k) the electron takes up a certain amount of energy δW in the external electric field E in order to enhance its energy within the band by

δW = ∇ W (

k

k

)δ

k

=

h

v δk

In this semiclassical description

and

δW = −e

h

&

k = −e

E

E v

.

δt

(48a)

(48b)

(48c)

From (48) the simple semiclassical dynamic equation for crystal electrons follows as

&

v

i

&

v

i

=

=

1

d

1

2

W

(

j

h

dt

k

i

h

k

i

k

j

W

)

=

1

2

W

j

h

2

k

i

k

j

(

eE

j

)

&

k

j

(49a)

(49b)

In (48b) the inverse curvature of the energy bands can be interpreted as a so-called effective mass tensor

 

1

1

2

W

( k )

*

m

ij

h

2

k

i

k

j

=

,

(50)

which replaces in a crystal lattice the free electron mass; all effects of the solid crystal interaction (chemical bonding) are included. In a simple cubic lattice the effective mass is

*

m

=

h

2

2

d W

/

dk

2

(51)

These effective masses, in a semiconductor for electrons in the conduction band

holes in the valence band

 

*

m

p

and for

describe, as essential band structure parameters, the curvatures

of W(k) near the band edges and thus also the densities of states (44) near the conduction and valence band edges, respectively.

m

*

n

Since Bloch waves (36) are stationary solutions of the Schrödinger equation in a crystal with perfect translational symmetry, such a state, once excited in an electrical field, never would decay. An infinite electrical conductance would result. A finite electrical resistance is due to scattering processes of the free electrons on perturbations of the ideal translational symmetry of the crystal lattice. Such perturbations are defects, e.g. impurity atoms, dislocations etc. and thermally excited lattice vibrations (phonons). Electron-electron scattering usually plays a negligible role; because of the Pauli principle only electrons within a shell of about 2 k B T around W F can contribute. When two electrons scatter from each other, one typically becomes faster and the other slower. But states for slower electrons are already occupied. The process is thus forbidden. Since defects can be assumed in first approximation as immobile, defect scattering is essentially elastic. Lattice vibrations are time depending oscillations of the lattice

atoms. Kinetic energy can be exchanged between these vibrations and the carriers; electron scattering on lattice vibrations is thus inelastic.

The accelerating action of an external electric field E is in stationary condition of DC current flow balanced by scattering processes such that the carriers assume an average, so-called, drift velocity v D on top of their random, not directed thermal velocity, which is determined by W F in a metal. In the simplest Drude-type description scattering is described phenomenologically by a friction term (v D ), such that the semiclassical equation of motion for a carrier follows as:

*

*

& m

+

m v

D

τ

v

D

= −

eE

x

For stationary conditions (

v

D

= −

e τ

*

m

E

x

,

v&

D

 

(52)

= 0) the drift velocity v

D is obtained as

 

(53)

where τ is the relaxation time which describes the decay time, after which the non-equilibrium carrier distribution relaxes into the equilibrium distribution after switching off the external field. For the calculation of the current density j Drude originally (about 1900) assumed the participation of all free carriers in a metal. Here now quantum mechanics comes into play. According to the Pauli-principle only a tiny amount of the whole free carrier density n can contribute to the current, namely carriers in the direct energetic neighbourhood of the Fermi- energy W F . The situation is best described in reciprocal k-space, where in a simple metal the Fermi-sphere is shifted on the average by a tiny k-displacement δk x due to the superimposed drift velocity (Fig. 12).

k x due to the superimposed drift velocity (Fig. 12). Fig. 12) Schematic representation of th

Fig. 12) Schematic representation of the action of a constant electric field E x on the distribution of quasi-free electrons in reciprocal k-space. The Fermi sphere of the equilibrium distribution (dashed line, centered around (0,0,0)) is shifted by δk x =- eτE x /ħ in the state of stationary current flow (full line).

From (53) and

m

*

v

D

= h δk

x

one obtains

δ

k

x

= −

τ

e

(

W

F

)

h

E

x

.

(54)

(55)

Only electrons near W F have to be taken into account [τ=τ(W F )] and only the electrons on states in the shaded area (shell) of Fig. 12 contribute to the current. The current density in x- direction therefore is obtained as

j x

= −

2 e

8 π

3

d

Shell

3

k v

x

(

k )

(56)

With the shell volume in k-space

only) by v(W F ), the mean value on the whole Fermi sphere, one obtains

4

2

πk δk

F

x

and by replacement of v

x (on the Fermi surface

j

x

=

e τ

π

2

(

W

F

2

)

e

2

τ

(

W

F

)

3

F

k

3

3

π

2

*

m

v W

F

(

)

k

F

E

x

2

=

E

x

(57)

Since the volume of the Fermi sphere is given by the total electron density yields the old Drude expression for the current density

j

x

=

e W

τ

F

2

(

)

n

*

m

E

x

= σ

E

x

,

(

k

3

F =

3

π

(58)

2

n

)

(41)

eventhough only electrons near W F rather than all electrons contribute. The total density n enters (58) via the integration over the Fermi-sphere. Ohm’s law expressed in (58) for a metal also holds formally for semiconductors, be it for free electrons in the conduction band, or for free holes in the valence band. The relaxation time τ as well as the effective mass m * then is ascribed to electrons or holes near the band edges W C and W V , respectively. According to (47) electrons and holes are distributed according to Boltzmann statistics within the conduction and valence band and, in contrast to a metal, the whole densities of free electrons n and/or holes p near W C and/or W V contribute to the conductivity σ in (58).

In order to discuss the temperature dependence of σ(T) for metals and semiconductors, it is convenient to introduce the carrier mobility

µ =

eτ

*

m

and to write (42) as

j

x

= eµnE = σ E

x

x

(59)

(60)

For metals the electron density n being given by the volume of the Fermi-sphere, is essentially independent on temperature and the temperature effect on σ enters through temperature dependent scattering processes described by µ(T) and τ(T), respectively. Elastic scattering on impurities gives rise to a temperature independent so-called residual resistance ρ R , while inelastic scattering on phonons is enhanced with increasing temperature, since the scattering cross section increases in first approximation with the increasing vibrational amplitude of the atoms (k B T in first approximation). The superposition of both scattering mechanisms yields the characteristic temperature dependence of ρ(T) for metals in Fig. 13 [8].

Fig. 13) Electrical resistance of sodium compared to the valu e at 290K as a

Fig. 13)

Electrical resistance of sodium compared to the value at 290K as a function of temperature. The data points (o, , ) were measured for three different samples with differing defect concentrations. (After [8]).

In semiconductors both factors µ and n (or p for holes) in (60) depend on temperature. The carrier concentrations n and/or p, however, depend exponentially on temperature according to (47) and also for dopant induced conductivity (only with smaller activation energy). The mobility µ(T), on the other hand, being determined by impurity and phonon scattering depends only slightly on temperature, T 3/2 for impurity scattering (dominant at low temperature) and T 3/2 for phonon scattering (dominant at high temperature). For semiconductors the conductivity σ(T) therefore reflects essentially the exponential dependencies n(T) (or p(T) for holes) of the carrier densities (Fig. 11a). Only slight modifications due to µ(T), essentially in the saturation regime of constant n(T), appear.

The location of the Fermi-level W F with respect to the band edges is determined deep in the bulk of both semiconductors by the doping level. Furthermore, in thermal equilibrium W F must be equal on both sides of the semiconductor heterojunction. In order to fulfill both requirements, material specific well defined band offsets W V , W C and fixed Fermi-level positions deep in the bulk of both semiconductors, particular band bendings with certain types of space charge layers have to occur on both sides of the semiconductor heterointerface. For a special situation, n-doped high gap semiconductor on nearly intrinsic low gap material, the interface electronic band scheme is shown in Fig. 16c.

Due to the upwards band bending within the wide gap semiconductor, bulk donor states are emptied within the space charge depletion layer, electrons originating from these donor levels are collected in a potential well at the interface within the narrow gap semiconductor. These electrons are squeezed together within a layer of thickness 1 to 2 nm, they form a quasi-two dimensional electron gas (2 DEG) with free electron movement parallel to the interface. The narrow gap material is not intentionally doped; the electrons which form the 2 DEG originate from ionized donor atoms which are spatially separated from the 2 DEG carriers. Impurity scattering even at high dopant concentrations plays a negligible role. At low temperatures the electrons in the 2 DEG reach mobilities which are higher by orders of magnitude than in bulk semiconductors, e.g. up to 10×10 6 cm 2 /Vs in AlGaAs/GaAs heterostructures at low

temperature. These heterostructures, preferentially based on AlGaAs/GaAs, InGaAs/InP and AlGaN/GaN material systems are the basis for the fabrication of the fastest field-effect- transistor (FETs), so called HEMTs (high electron mobility transistors). Their application in wireless telecommunication and radar systems is also favoured by the extremely low noise figures being due to the two-dimensionality of the channel together with the lack of impurity scattering centres. Furthermore the high mobility 2 DEGs are basic systems for studying quantum effects such as (fractional) Quantum Hall effect and transport in low dimensional structures.

D

(1)

(

W

)

dW

=

2 m 1 dk = 2 π π h 2 mW
2
m 1
dk
=
2 π
π
h
2 mW

dW

,

(67)

i.e. a strongly peaked density for each subband (Fig. 18b). This peaking is fully developed for a quantum dot in 0D, where sharp quantized energy levels result as in an artificial atom (Fig.

18c).

These different shapes of the densities of states have dramatic effects on the electronic properties of confined states. While in 3D structures energetic continua of electrons and holes can recombine during optical emission in lasers, e.g., in 1D or 0D structures electrons and holes are arranged in more or less sharp energy levels. The emitted photon energy is much sharper, i.e. centered around a mean value.

6.

Conclusions

The present short overview over some basic concepts of quantum mechanics, with particular emphasis on nanoelectronics and quantum information, electronic properties of solids and low dimensional structures is far from being complete. It shall merely be of some help for a deeper understanding of the following chapters of the book which are closer to present research topics.

References

[

1]

O. Scully, B.-G. Englert and H. Walther:

 

Nature 351, 111 (1991)

[

2]

S. Dürr, T. Nonn and G. Rempe:

 

Nature 395, 33 (1998)

[

3]

H. Ibach and H. Lüth:

 

“Festkörperphysik-Einführung in die Grundlagen”, 6. Auflage (Springer, Berlin, Heidelberg, New York 2002), and “Solid State Physics”, 2 nd edn. (Springer, Berlin, Heidelberg, New York 1996)

[

4]

J.R. Chelikowsky, M.L. Cohen:

Phys. Rev. B14, 556 (1976)

[

5]

R. Courths, S. Hüfner:

Phys. Rep. 112, 55 (1984) and H. Eckhardt, L. Fritsche, J. Noffke:

J. Phys. F14, 97 (1984)

[

6]

J.R. Klauder and J.E. Kunzler:

 

“The Fermi-Surface”, Harrison and Webb, eds. Wiley, New York 1960

[

7]

D. Schoenberg:

 

“The Physics of Metals-1, Electrons”, J.M. Ziman ed.; Cambridge 1969, p. 112

[

8]

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Proc. R. Soc. Edinburgh, Sect. A202, 103 (1950)

[

9]

H. Lüth:

“Solid Surfaces, Interfaces and Thin Films”, 4 th edn. (Springer, Berlin, Heidelberg, New York 2001)