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Handout 18

Phonons in 2D Crystals: Monoatomic Basis and Diatomic Basis

In this lecture you will learn:


Phonons in a 2D crystal with a monoatomic basis
Phonons in a 2D crystal with a diatomic basis
Dispersion of phonons
LA and TA acoustic phonons
LO and TO optical phonons

ECE 407 Spring 2009 Farhan Rana Cornell University

Phonons in a 2D Crystal with a Monoatomic Basis


General lattice vector:

Rnm n a1 ma2

a2

Nearest-neighbor vectors:

a1

n1 ax

n3 ax

n2 ay

n4 ay

Next nearest-neighbor vectors:

p1 ax ay

p3 ax ay

p2 ax ay

p4 ax ay

Atomic displacement vectors:


Atoms, can move in 2D therefore atomic displacements are given by a vector:

u x Rnm , t

u Rnm , t

u y Rnm , t

ECE 407 Spring 2009 Farhan Rana Cornell University

Vector Dynamical Equations



u R2 , t u R1 m, t


u R1, t

m R2 R1

m

m
m

If the nearest-neighbor vectors are known then


the dynamical equations can be written easily.

Vector dynamical equation:


d 2u R1, t

dt

u R , t u R , t . m m u R m , t u R , t . m m
2
1
1
1

Component dynamical equation:


To find the equations for the x and y-components of the atomic displacement, take
the dot-products of the above equation on both sides with x and y , respectively:

M
M

d 2u x R1, t
dt

dt

d 2u y R1, t

u R

u R


m
. x
m , t u R1, t . m

1 m, t

u R1, t . m m .y

ECE 407 Spring 2009 Farhan Rana Cornell University

Vector Dynamical Equations for a 2D Crystal


General lattice vector:

Rnm n a1 ma2

Nearest-neighbor vectors:

n1 ax

n3 ax

a2

Next nearest-neighbor vectors:

a1


d 2u Rnm , t
dt

n2 ay

n4 ay

p1 ax ay

p3 ax ay

u Rnm n j , t u Rnm , t . n j n j
j 1,2,3,4



2
u Rnm p j , t u Rnm , t . p j p j
1

j 1,2,3,4

p2 ax ay

p4 ax ay

summation
over 4 nn
summation
over 4 next
nn

ECE 407 Spring 2009 Farhan Rana Cornell University


d 2u Rnm , t
dt

Dynamical Equations

u Rnm n j , t u Rnm , t . n j n j
j 1,2,3,4



2
u Rnm p j , t u Rnm , t . p j p j
1

j 1,2,3,4

If we take the dot-product of the above equation with x we get:

d 2u x Rnm , t
dt

u R , t u R n , t u R , t u R n , t
x nm
x nm
1 x nm
1
1 x nm
3

2
2

u x Rnm , t u x Rnm p1, t 22 uy Rnm , t uy Rnm p1, t

u x Rnm , t u x Rnm p2 , t 22 uy Rnm , t uy Rnm p2 , t


u x Rnm , t u x Rnm p3 , t 22 uy Rnm , t uy Rnm p3 , t

u x Rnm , t u x Rnm p 4 , t 22 uy Rnm , t uy Rnm p4 , t


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d 2u Rnm , t
dt

Dynamical Equations

u Rnm n j , t u Rnm , t . n j n j
j 1,2,3,4



2
u Rnm p j , t u Rnm , t . p j p j
1

j 1,2,3,4

If we take the dot-product of the above equation with y we get:

d 2u y Rnm , t
dt

u R , t u R n , t u R , t u R n , t
1 y
2
1 y
4
nm
y
nm
nm
y
nm

uy Rnm , t uy Rnm p1, t 22 u x Rnm , t u x Rnm p1, t

uy Rnm , t uy Rnm p2 , t 22 u x Rnm , t u x Rnm p2 , t


uy Rnm , t uy Rnm p3 , t 22 u x Rnm , t u x Rnm p3 , t

uy Rnm , t uy Rnm p4 , t 22 u x Rnm , t u x Rnm p 4 , t


ECE 407 Spring 2009 Farhan Rana Cornell University

Solution of the Dynamical Equations


Assume a wave-like solution of the form:

u x Rnm , t u x q i q . R

nm e i t

u Rnm , t

u
q
,
u
R
t
y

y nm

Then:

u x Rnm n j , t u x q i q . R nm n j i t

u Rnm n j , t
e

e
u y Rnm n j , t u y q


i q . n j u x q i q . Rnm i t
e
e
u q e

y

i q . nj
e
u Rnm , t

We take the above solution form and plug it into the dynamical equations

ECE 407 Spring 2009 Farhan Rana Cornell University

Dynamical Matrix and Phonon Bands

2 qx a
41 sin 2 2 2 1 cosq x a cos q y a

2 2 sinq x a sin q y a

Compare with the standard form:

u x q
D q
2
u y q

M 0
0 M

u x q
u q
y

u x q
u q

Solutions:

1 200 N/m
2 100 N/m
X

2
a

u x q

2M
qy a
u q
2 2 1 cosq x a cos q y a y
41 sin2

2
2 2 sinq x a sin q y a

M 2x10-26 kg

FBZ

2
a
ECE 407 Spring 2009 Farhan Rana Cornell University

Transverse (TA) and Longitudinal (LA) Acoustic Phonons

q a
2
41 x 2 q x a q y a
2

2 2 q x a q y a

2 2 q x a q y a
2

qy a
2
41
2 q x a q y a
2

u x q
2
u q M
y

u x q
u q
y

Case I: q x 0 , q y 0

1 2

LA q x

u x q x
1
u q A
0
y x

qx a

LA

Longitudinal acoustic phonons: atomic motion in


the direction of wave propagation

TA q x

TA

u x q x
0
u q A
1
y x

qx a

Transverse acoustic phonons: atomic motion in the


direction perpendicular to wave propagation

FBZ
ECE 407 Spring 2009 Farhan Rana Cornell University

Transverse (TA) and Longitudinal (LA) Acoustic Phonons

q a
2
41 x 2 q x a q y a
2

2 2 q x a q y a

Case II: q x 0 , q y 0

LA q

1 4 2
M

qa

2 2 q x a q y a
2

qy a
2 q x a 2 q y a
41
2

1
M

qa

LA

q x qy q

u x q
1
u q A
y
1

LA

TA

LA

Longitudinal acoustic phonons: atomic motion in


the direction of wave propagation

TA q

u q
x 2M u x q
u q
u y q
y

TA
TA

u x q
1
u q A
y
1

Transverse acoustic phonons: atomic motion in the


direction perpendicular to wave propagation

FBZ
ECE 407 Spring 2009 Farhan Rana Cornell University

Transverse (TA) and Longitudinal (LA) Acoustic Phonons


In general for longitudinal acoustic phonons
near the zone center:

u x q A
u q
y
q

q x
q
y

LA
LA
TA

LA

TA

And for transverse acoustic phonons near the


zone center:

TA

u x q A q y
u q

y
q qx
In general, away from the zone center, the LA phonons are not entirely longitudinal
and neither the TA phonons are entirely transverse

ECE 407 Spring 2009 Farhan Rana Cornell University

Transverse (TA) and Longitudinal (LA) Acoustic Phonons


TA

LA

TA and LA

ECE 407 Spring 2009 Farhan Rana Cornell University

Periodic Boundary Conditions in 2D


General lattice vector:

General reciprocal lattice vector inside FBZ:

Rnm n a1 ma2

Our solution was:

q 1 b1 2 b2

1 2 1 , 2 1 2

u x Rnm , t u x q i q . R

nm e i t

e
u Rnm , t


u y Rnm , t u y q

Periodic boundary conditions for a lattice of N1xN2 primitive cells imply:

u x q i q . R nm N1a1 i t
u x q i q . R nm i t


e
e
u Rnm N1a1, t
u Rnm , t
e
e
u y q
u y q

e i q . N1a1 1

q . N1a1 m1 2

where

m1 is an integer

1
1

where - 1
2
2

N1
N1

m
where 2
2

2 1 N1 m1 2
1

m1
N1

Similarly:

m2
N2

b2
b1

FBZ

N2
N

m2 2
where 2
2

ECE 407 Spring 2009 Farhan Rana Cornell University

Counting Degrees of Freedom


In the solution the values of the phonon wavevector are dictated by the periodic
boundary conditions:

q 1 b1 2 b2

m1
N1

N1
N

m 1
where 2
2

m2
N2

N2
N

m2 2
where 2
2

FBZ

There are N1N2 allowed wavevectors in the FBZ


(There are also N1N2 primitive cells in the crystals)
There are N1N2 phonon modes per phonon band
Counting degrees of freedom:
There are 2N1N2 degrees of freedom corresponding
to the motion in 2D of N1N2 atoms
The total number of different phonon modes in the
two bands is also 2N1N2
ECE 407 Spring 2009 Farhan Rana Cornell University

Phonons in a 2D Crystal with a Diatomic Basis

Rnm n a1 ma2

Atomic displacement vectors:


The two atoms in a primitive cell can move
in 2D therefore atomic displacements are
given by a four-component column vector:

u1x


u1 Rnm d1, t u1y

u2 Rnm d 2 , t u2 x
u2 y

Rnm

Rnm

Rnm

Rnm

d1, t

d1, t

d2 , t

d2 , t

a2

a1
2nd nearest-neighbor vectors (red to red):

n1 ax

n3 ax

n2 ay

n4 ay

1st nearest-neighbor vectors (red to blue):

ax ay
h1
2

ax ay
h3
2

3rd nearest-neighbor vectors (red to red):

ax ay
h2
2

ax ay
h4
2

p1 ax ay

p3 ax ay

p2 ax ay

p4 ax ay

ECE 407 Spring 2009 Farhan Rana Cornell University

Diatomic Basis: Force Constants


1
y

a2

a1

The force constants between the 1st


2nd and 3rd nearest-neighbors need
to be included (at least)

plus

2
3
y

a2

a1
ECE 407 Spring 2009 Farhan Rana Cornell University

Diatomic Basis: Dynamical Equations


Dynamical equation for the red(1) atom:
M1


d 2u1 Rnm d1, t
dt 2

u2 Rnm d1 h j , t u1Rnm d1, t . h j h j



2
u1Rnm d1 n j , t u1Rnm d1, t . n j n j
j 1,2,3,4



3
u1Rnm d1 p j , t u1Rnm d1, t . p j p j
1

j 1,2,3,4

j 1,2,3,4

summation
over 4 1st nn
summation
over 4 2nd nn
summation
over 4 3rd nn

Dynamical equation for the blue(2) atom:

M2


d 2u2 Rnm d 2 , t
dt 2

u2 Rnm d2 h j , t u2 Rnm d2 , t . h j h j



2
u2 Rnm d 2 n j , t u2 Rnm d 2 , t . n j n j
j 1,2,3,4



3
u2 Rnm d 2 p j , t u2 Rnm d 2 , t . p j p j
1

j 1,2,3,4

j 1,2,3,4

summation
over 4 1st nn
summation
over 4 2nd nn
summation
over 4 3rd nn

ECE 407 Spring 2009 Farhan Rana Cornell University

Diatomic Basis: Dynamical Equations


Assume a solution of the form:


u1 Rnm

u2 Rnm

u1x

d1, t u1y

d 2 , t u2 x

u2 y

Rnm d1, t u1x q e i q . d 1


Rnm d1, t u1y q e i q . d1 e i q . Rnm e i t
Rnm d2 , t u2 x q e i q . d2
Rnm d2 , t u2y q e i q . d 2

To get a matrix equation of the form:

u1x q
u q

1y
2
D q
u2 x q
u q
2y

0
M1 0
0 M
0
1

0 M2
0

0
0
0

0
0

M2

u1x q
u q
1y
u2 x q
u q
2y

ECE 407 Spring 2009 Farhan Rana Cornell University

The Dynamical Matrix

u1x q

u1y q
2
D q
u2 x q
u q
2y

0
M1 0
0 M
0
1

0 M2
0

0
0
0

0
0

M2

u1x q

u q
1y
u2 x q
u q
2y

The matrix D q is:


q a
21 4 2 sin2 x
2
2 3 1 cosq x a cos q y a

2 3 sinq x a sin q y a

2 3 sinq x a sin q y a

qy a

21 4 2 sin2
2
2 3 1 cosq x a cos q y a

qy a
q a

21 cos x cos
2
2

qy a
q a
21 sin x sin

2
2

qy a
q a

21 sin x sin
2
2

qy a
q a

21 cos x cos
2
2

qy a
q a
21 cos x cos

2
2

qy a
q a

21 sin x sin
2
2

q a
21 4 2 sin2 x
2
2 3 1 cosq x a cos q y a

qy a
q a

21 sin x sin
2
2

qy a
q a

21 cos x cos
2
2

2 3 sinq x a sin q y a

2 3 sinq x a sin q y a

qy a
21 4 2 sin2

2
2 3 1 cosq x a cos q y a

ECE 407 Spring 2009 Farhan Rana Cornell University

Diatomic Basis: Solution and Phonon Bands


For calculations:

2M1 M 2 4 10

26

Optical
bands

LO

kg

LO

1 300 N/m
2 200 N/m
3 100 N/m

LO

TO
TO

TO

LA

LA

TA
LA

TA

One obtains:
TA

Acoustic
bands

- 2 optical phonon bands (that have a


non-zero frequency at the zone
center)
- 2 acoustic phonon bands (that have
zero frequency at the zone center)

2
a

FBZ

2
a

ECE 407 Spring 2009 Farhan Rana Cornell University

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Longitudinal (LO) and Transverse (TO) Optical Phonons


Case I: q x 0 , q y 0

LO q x 0

21
Mr

u1x q x
1

u q

0
1
y
x
A

u
q
M
M
2x x
1
2

u q

0
2y x

1
1
1

Mr M1 M 2

Longitudinal optical phonons: atomic motion in the


direction of wave propagation and basis atoms
move out of phase

TO q x 0

21
Mr

u1x q x
0

u q

1
y
x
1
A

0
u2 x q x

u q

M
M

1
2
2y x
M

Transverse optical phonons: atomic motion in the


direction perpendicular to wave propagation and
basis atoms move out of phase

FBZ
ECE 407 Spring 2009 Farhan Rana Cornell University

Longitudinal (LA) and Transverse (TA) Acoustic Phonons


Case I: q x 0 , q y 0

LA q x 0 ?

u1x q x
1
u q

1
y
x

A 0
u2 x q x
1
u q
0
2y x

Longitudinal acoustic phonons: atomic motion in


the direction of wave propagation and basis atoms
move in phase

TO q x 0 ?

u1x q x
0
u q

1
y
x

A 1
u2 x q x
0
u q
1
2y x

Transverse acoustic phonons: atomic motion in the


direction perpendicular to wave propagation and
basis atoms move in phase

FBZ
ECE 407 Spring 2009 Farhan Rana Cornell University

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Counting Degrees of Freedom and the Number of Phonon Bands


Periodic boundary conditions for a lattice of N1xN2 primitive cells imply:

q 1 b1 2 b2

m1
N1

N1
N

m 1
where 2
2

m2
N2

N2
N

m2 2
where 2
2

There are N1N2 allowed wavevectors in the FBZ


There are N1N2 phonon modes per phonon band
Counting degrees of freedom:
There are 4N1N2 degrees of freedom corresponding to the motion
in 2D of 2N1N2 atoms (2 atoms in each primitive cell)
The total number of different phonon modes in the four bands is
also 4N1N2

ECE 407 Spring 2009 Farhan Rana Cornell University

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