Semiclassical Transport

Semiclassical Electron Transport
Branislav K. Nikoli
Department of Physics and Astronomy, University of Delaware, U.S.A.

PHYS 624: Introduction to Solid State Physics
http://www.physics.udel.edu/~bnikolic/teaching/phys624/phys624.html
Quasiparticle Propagation:
Bloch Wavepackets
Wavepackets represent quasiparticle localized in space:
In the weak external field we can neglect the transitions

between different bands fix the zone index n=const.

(r ) =

C ( t ) ( r )

k
k
PHYS 624: Semiclassical Electron Transport

k
Semiclassical Dynamics of
Bloch Wavepackets

Wavepacket in external field described by potential W (r )
ext
2 2

2m + U (r ) + Wext (r ) (r ) = i t
Introduce new operator (i)

Ck (t) (k ) +Wext (r ) k (r ) = i

t
k

iRk
Band energy is periodic function in the reciprocal space (k ) = R e

R

R
ikR

(i)k (r ) =
e k (r ) =
(r + R) =
e Rk (r ) = (k )k (r )
R
R k
(r)

i ) +Wext (r)] k (r) = i [(i) +Wext (r)] (r) = i
Ck (t)[(
t
t
k
R
Electron in a crystal represented as wavepacket of Bloch states

propagates as a free quasiparticle with charge e , energy (k ), and
Hamiltonian (i):
P , ( i ) = 0
Hamiltonian, Velocity, and Effective

Mass of Bloch Electron
2
m= 2
d (k)
*
dk2
Ehrenfest theorem: Schrdinger evolution

of the center of wavepacket can be obtained
from the trajectory of the corresponding
classical particle:
p
correspondence principle: i

p
H ( r , p ) = E + W ext ( r )

1 (k )
H (r , p )

v =
=

k
p

2
d 1 (k ) 1 (k ) k
= 2
a=
dt k k k t
k
H

= = W ext ( r )
t
r
1
tensor of inverse effective mass:
m

1 (k )
= 2
k k
Limitations of Semiclassical Dynamics

The spatial scale of all external potentials must be much larger than
interatomic spacing, making it possible to construct wave packets
spanning many unit cells, but seeing the external potential as very
slowly varying
The magnitude of the electric field cannot be too large, or else they
induce Zenner tunneling between bands (electrons are quite effective
in screening external fields so this strengths are hard to achieve in
metals):
eE
gap
kF
gap
gap
eB
gap
The magnitude of magnetic fields cannot be too large:
F
m
The fields must be slowly varying to avoid excitations

the gap.
=gapacross
Currents in Bands: Insulators

Add Pauli principle to Bloch electron propagation under the influence
of an applied electric field
1

e
3
j = 3 k (k )
dk
3
8 First BZ
(2 )
Full band of states is insulating!

time reversal invariance: ( k ) = ( k ) ( k ) = ( k )

1

v k = k (k ) = k (k ) = vk j 0 for insulator
Currents in a Band: Metals

Fermi sea of a partially filled band will shift under the influence of
an applied electric field this destroys inversion symmetry of the
Fermi sea therefore causing a net current:
1

1

e
e
3
3
(k )
(k )
j
=
dk
j = 3
d
k
3
3
k
3
k
8 Empty k
(2 )
8 Occupied k
(2 )
1
e
1

e
3
3
j = 3 k (k )
d k 3 k (k )
dk
3
3
8 First BZ
(2 )
8 Empty k
(2 )
Properties of Holes
A nearly full simple band has states near the Fermi surface that can
be thermally or electrically excited of a negative mass Density of
states with holes at the top of the band which have positive charge and
positive mass
d 2 ( k )
1
1 d (k )
*
2
m
=
=
<0
top
*
2
2
2
2
m
dk
2 ta
k = / a
dk
2k 2
1 d
eE
2 2
top = 0 2 t + ta k = 0 2 t +
(
)
v
=
k
=
k
2m*
dt
| m* |
2
Currents in Many Bands:

Insulators at Finite Temperature
An insulator forms when Fermi energy falls within the gap of the
density of states as the temperature is raised, electrons are
-E / k T
promoted over the gap n e g B and both electrons and holes
contribute to the conductivity which increases with temperature.
Sources of Electric Resistivity

Bloch states are stationary states that describe unperturbed
propagation of electrons perfect lattice yields no resistivity!
Resistivity is dominated by
the scattering off the
deviations from a perfect
lattice: defects and lattice
vibrations=phonons
Resistivity arises also due
to electron-electron
interactions (from simple
order of magnitude
arguments based on relative
strength of the interactions,
their contribution should
dominate but due to the Pauli
principle it does not).
Distribution Function In and Out

of Equilibrium
equilibrium: f eq ( k ) = f ( r , k , t )| E = 0 =
1
e ( ( k ) F ) + 1

eE
no scattering: f ( r , k , t ) = f ( r vdt , k +
dt , t dt )

eE
f
f (r, k,t) = f (r vdt, k + dt,t dt) +
dt
t scattering

e

n(r ) =
dk f ( r , k , t )
3
8

e

j (r ) =
dk v ( k ) f ( r , k , t )
3
8
Boltzmann Equation
eE

f
f
f (r , k , t ) = f (r , k , t ) v +
f +
r
t
k
t scattering
eE

f
f =
f +v f +
t
r
k
t scattering
If the phonon and defect perturbations are small, time-independent,
and described
a Bloch

by Hamiltonian H , then the scattering rate from
2
state k to k (occupied to unoccupied) is wkk = 2 k H k

V
f
dk (1 f ( k )) wkk f ( k ) (1 f ( k )) wkk f ( k )
=

3
t scattering (2 )
The Boltzmann equation is valid under assumptions of semi-classical transport: Effective

mass approximation (which incorporates the quantum effects due to periodicity of the crystal);
Born approximation for the collisions, in the limit of small perturbation for the electron-phonon
interaction and instantaneous collisions; no memory effects, i.e. no dependence on initial condition
terms. The phonons are usually treated as in equilibrium, although the condition of non-equilibrium
phonons may be included through an additional equation.
Relaxation Time Approximation

Ansatz: The rate at which a system returns to equilibrium is proportional to its
deviation from equilibrium (i.e., we make the assumption that scattering merely
acts to drive a non-equilibrium system back to equilibrium):
f

t scattering

f (k ) feq (k )

=
(k )
If E 0, t < 0 and then at t 0, E 0 the external electric field is switched

off, then for a homogeneous system we find:
f feq
f f
t /
=
=
=
=
f
f
f
(
t
0)
f
e
eq
eq

t t scattering
In the steady state transport regime induced by a time-independent
external

electric field:
f
e f f
f (k ) f (k )
f

=
= 0, = 0 E =
k t scattering
r
(k )
t

f (k )
e

f ( k ) = f eq ( k ) + ( k ) E
k
Linear Semiclassical Response

For small electric field (Ohmic regime), the relaxation time
approximation solution can be linearized:
e
f ( k ) f eq ( k ) + ( k ) E
f eq ( k )
k

e
E = E x x f ( k ) f eq k + ( k ) E x
According to the linear Boltzmann

equation, the effect of the electric
field E x is to shift the Fermi
surface by k x = e E x /
Note that elastic scattering cannot restore equilibrium;
rather they would cause Fermi surface to expand inelastic
scattering (i.e., from phonons) is needed to explain relaxation.
Drude Conductivity: Nave Derivation

Drude (1900) assumptions: all electrons participate and electron-lattice
-1
scattering yields a scattering rate
which introduces the mean free
time (or relaxation time or collision time which electrons travel, on
m
average, between collisions):
mv + ( v v
) = eE
therm
drift velocity: v vtherm = v Drift

friction:
vD
e
ne2
steady state: vD = E j = envD =
E
m
m
ne2
Ohmic conductivity: j = E =
m
e
Mobility: = ne =
m
Drude Conductivity:
Bloch-Boltzmann Derivation
Quantum Mechanics (1927) makes Drude reasoning problematic
not all electrons can participate in the conduction due to the Pauli

principle!

e (k ) feq

e
e
j = 3 dk v(k ) f (k ) 3 dk v(k ) feq (k ) +
Ex
k x
8
8
isotropic material: j y = jz = 0

feq (k )
k x

v k = vk vk feq (k )dk = 0
f E f eq
vx ( E EF )vx
=
=
E k x E
jx
e
8
2 f eq
E x dk v x ( k )
= Ex
E
Drude-Boltzmann Conductivity as a
Fermi Surface Property

dE

dk = dSE dk = dS E
v(k )

2
jx
v (k )
vx ( k )
e
e
=
= 3 dS E dE (k ) ( E EF ) = 3 dS E (k )
Ex 8
8 E = EF
v(k )
v(k )
2
vx (k ) 4 3
4 3
k
spherical Fermi surface: dSE (k ) =
kF ( EF )v( EF ) =
kF ( EF ) *F
2
x
E = EF
v( k )
k F
4 3
k
E
(
)
=
F
F
8 3 3
m*
e2
e 2 ( E F )
= 2
n
*
3
k F = 3 n
m
k BT E F
Temperature Dependence of
Drude-Boltzmann Conductivity
Mattheiesen Rule: the phonon and defect scattering mechanism are
independent
phonon
defect
= phonon + defect
T TDebye = aT + defect
Drift-Diffusion approximation to
Boltzmann Equation for Semiconductors
The drift-diffusion equations are derived introducing the mobility = e / m* and
2
*
replacing v = kBT / m with its average equilibrium value, therefore neglecting
thermal effects. The diffusion coefficient D = kBT / e (Einstein's relation) is
also introduced, and the resulting drift-diffusion current is:
1
n
dn ( x )
jn = e n n ( x ) E ( x ) + eDn
t = e j n + U n
dx
C o n tin u ity:
dp ( x )
p = 1 j + U
p
j p = e p p ( x ) E ( x ) eD p
t
e
dx q ( n p + N N + )
A
D
Poisson: 2V =
The choice of equilibrium (thermal) velocity means that the drift-diffusion

equations are only valid for very small perturbations of the equilibrium state
(low fields).
The validity of the drift-diffusion equations is empirically extended by
introducing field-dependent mobility (E) and diffusion coefficient D(E) ,
obtained from empirical models or detailed calculations.

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Semiclassical Electron Transport

Department of Physics and Astronomy, University of Delaware, U.S.A.

In the weak external field we can neglect the transitions

Introduce new operator (i)

Electron in a crystal represented as wavepacket of Bloch states

PHYS 624: Semiclassical Electron Transport

Hamiltonian, Velocity, and Effective

Ehrenfest theorem: Schrdinger evolution

Limitations of Semiclassical Dynamics

The fields must be slowly varying to avoid excitations

PHYS 624: Semiclassical Electron Transport

Currents in Bands: Insulators

PHYS 624: Semiclassical Electron Transport

Currents in a Band: Metals

PHYS 624: Semiclassical Electron Transport

PHYS 624: Semiclassical Electron Transport

Currents in Many Bands:

Sources of Electric Resistivity

Distribution Function In and Out

The Boltzmann equation is valid under assumptions of semi-classical transport: Effective

Relaxation Time Approximation

If E 0, t < 0 and then at t 0, E 0 the external electric field is switched

Linear Semiclassical Response

According to the linear Boltzmann

Drude Conductivity: Nave Derivation

drift velocity: v vtherm = v Drift

PHYS 624: Semiclassical Electron Transport

PHYS 624: Semiclassical Electron Transport

The choice of equilibrium (thermal) velocity means that the drift-diffusion

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