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

y Nearest-neighbor vectors:
 
n1  axˆ n2  ayˆ
  
a2 n3   axˆ n4   ayˆ
x

a1 Next nearest-neighbor vectors:
 
p1  axˆ  ayˆ p2   axˆ  ayˆ
 
p3   axˆ  ayˆ p4  axˆ  ayˆ
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

1
 Vector Dynamical Equations
   
  
u R2 , t  u R1  m, t 

  
m  R2  R1 If the nearest-neighbor vectors are known then
 the dynamical equations can be written easily.
m

 
u R1, t  ˆ  
m
m

Vector dynamical equation:

 
M

d 2u R1, t     u R , t   u R , t  . mˆ  mˆ    u R  m , t   u R , t  . mˆ  mˆ
2 2 1 1 1
dt

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 x̂ and ŷ , respectively:

     u R

d 2u x R1, t
M 2 1

 
 
ˆ m
m , t  u R1, t . m  
ˆ . xˆ 
dt


d 2u y R1, t     u R 
  u R1, t  . mˆ  mˆ .yˆ 

M 2 1  m, t
dt
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Vector Dynamical Equations for a 2D Crystal

General lattice vector:
1   
Rnm  n a1  ma2
2 Nearest-neighbor vectors:
 
n1  axˆ n2  ayˆ
y  
n3   axˆ n4   ayˆ
 Next nearest-neighbor vectors:
a2  
x p1  axˆ  ayˆ p2   axˆ  ayˆ
  
a1 p3   axˆ  ayˆ p4  axˆ  ayˆ

M

 
d 2u Rnm , t    u Rnm  n j , t   u Rnm , t  . nˆ j  nˆ j

summation
2 1 over 4 nn
dt j 1,2,3,4

   u Rnm  p j , t   u Rnm , t  . pˆ j  pˆ j
     summation
 2
j 1,2,3,4 over 4 next
nn

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

2
 Dynamical Equations

M

 
d 2u Rnm , t     u Rnm  n j , t   u Rnm , t  . nˆ j  nˆ j
2 1
dt j 1,2,3,4

   u Rnm  p j , t   u Rnm , t  . pˆ j  pˆ j
    
 2
j 1,2,3,4

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

    u R , t   u R  n , t    u R , t   u R  n , t 


d 2u x Rnm , t
M 2 1 x nm x nm 1 1 x nm x nm 3
dt

2
2
u x Rnm , t   u x Rnm  p1, t   22 uy Rnm , t   uy Rnm  p1, t 

2
2
u x Rnm , t   u x Rnm  p2 , t   22 uy Rnm , t   uy Rnm  p2 , t 
2
u x Rnm , t   u x Rnm  p3 , t   22 uy Rnm , t   uy Rnm  p3 , t 
   

2

2
2
u x Rnm , t   u x Rnm  p 4 , t   22 uy Rnm , t   uy Rnm  p4 , t 

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Dynamical Equations

M

 
d 2u Rnm , t     u Rnm  n j , t   u Rnm , t  . nˆ j  nˆ j
2 1
dt j 1,2,3,4

   u Rnm  p j , t   u Rnm , t  . pˆ j  pˆ j
    
 2
j 1,2,3,4

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

    u R , t   u R  n , t    u R , t   u R  n , t 


d 2u y Rnm , t
M 2 1 y nm y nm 2 1 y nm y nm 4
dt

2
2
uy Rnm , t   uy Rnm  p1, t   22 u x Rnm , t   u x Rnm  p1, t 

2
2
uy Rnm , t   uy Rnm  p2 , t   22 u x Rnm , t   u x Rnm  p2 , t 

2
2
uy Rnm , t   uy Rnm  p3 , t   22 u x Rnm , t   u x Rnm  p3 , t 

2
2
uy Rnm , t   uy Rnm  p4 , t   22 u x Rnm , t   u x Rnm  p 4 , t 

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

3
 Solution of the Dynamical Equations

Assume a wave-like solution of the form:

 
 
u x Rnm , t  u x q  i q . R
 

u Rnm , t   
u

R , t


 
u q
 e
 
nm e  i  t

 y nm   y 
Then: 
 
 
u Rnm  n j , t   

 

u x Rnm  n j , t  u x q  i q . R nm  n j   i  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 u q  e 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 
 
 41 sin  2   2 2 1  cosq x a  cos q y a  2 2 sinq x a  sin q y a  
 u x q  
u x q 
      2M u q 
u q 


 
2 2 sinq x a  sin q y a
 qy a 
41 sin2   
  2 2 1  cosq x a  cos q y a   y
 
  y 
 2 

Compare with the standard form:

 
 u x q  M 0  u x q 
D q      2  0 M u q 
u y q     y 
Solutions:
1  200 N/m
 2  100 N/m
M  2x10-26 kg
X M

2
a 

FBZ
2
a

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

4
 Transverse (TA) and Longitudinal (LA) Acoustic Phonons

 2 

2
q a
 41 x    2 q x a   q y a
2
 
2 2 q x a  q y a   
u x q 

u x q 
  2   2
2 u q    M u q 

 
2 2 q x a  q y a   qy a 
41 
   2 q x a   q y a
2
 2 


 y   y 
  2  

Case I: q x  0 , q y  0

1   2 u x q x   1
LA q x   qx a u q   A   LA
M  y x  0 
Longitudinal acoustic phonons: atomic motion in TA
the direction of wave propagation

2 u x q x  0 
TA q x   qx a u q   A  
M  1 M
 y x 
Transverse acoustic phonons: atomic motion in the
direction perpendicular to wave propagation  X

FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Transverse (TA) and Longitudinal (LA) Acoustic Phonons


 2 

2
q a
 41 x    2 q x a   q y a
2
 
2 2 q x a  q y a   u q  
  2    x     2M u x q 
2  u y q  u q 

 
2 2 q x a  q y a   qy a 
41 
   2 q x a 2  q y a  2 

 y 
  2  

LA
Case II: q x  0 , q y  0 q x  qy  q

1  4 2 u x q  1 LA
LA q   qa u q   A   LA TA
M  y  1
TA
Longitudinal acoustic phonons: atomic motion in
the direction of wave propagation TA

1 u x q  1
TA q   qa u q   A  
M  y    1 M
Transverse acoustic phonons: atomic motion in the
direction perpendicular to wave propagation
 X

FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

5
 Transverse (TA) and Longitudinal (LA) Acoustic Phonons

In general for longitudinal acoustic phonons

LA
near the zone center:

u x q  A q x  LA
u q    q 
 y  q  y LA TA
TA
And for transverse acoustic phonons near the
TA
zone center:

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

LA
TA

TA and LA

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

6
 Periodic Boundary Conditions in 2D
General lattice vector: General reciprocal lattice vector inside FBZ:
     
Rnm  n a1  ma2 q  1 b1   2 b2   1 2  1 ,  2  1 2
Our solution was:
 
 
u x Rnm , t  u x q  i q . R

 
u Rnm , t    
 
 e
 
nm e  i  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  N1a1   i  t   u x q  i q . R nm  i  t

  
u Rnm  N1a1, t     e e  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 
 2 1 N1  m1 2  where -  1  b2 
 2 2
b1
m1  N1 N1 
 1   where - m
N1  2 2 FBZ
Similarly: m2  N2 N
2   where -  m2  2
N2  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 N
1   where - m 1
N1  2 2
FBZ
m2  N2 N
2   where -  m2  2
N2  2 2
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

7
 Phonons in a 2D Crystal with a Diatomic Basis
  
Rnm  n a1  ma2

Atomic displacement vectors: 2

The two atoms in a primitive cell can move 1 y
in 2D therefore atomic displacements are
given by a four-component column vector: 
a2
 
  x
 u1x Rnm  d1, t
  
   

 


 u1 Rnm  d1, t   u1y Rnm  d1, t a1

 
 
 
   
u2 Rnm  d 2 , t  u2 x Rnm  d2 , t 2nd nearest-neighbor vectors (red to red):
 
   
u2 y Rnm  d2 , t n1  axˆ n2  ayˆ
 
n3   axˆ n4   ayˆ
1st nearest-neighbor vectors (red to blue):
 axˆ  ayˆ   axˆ  ayˆ 3rd nearest-neighbor vectors (red to red):
h1  h2   
2 2 p1  axˆ  ayˆ p2   axˆ  ayˆ
  axˆ  ayˆ  axˆ  ayˆ  
h3  h4  p3   axˆ  ayˆ p4  axˆ  ayˆ
2 2

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Diatomic Basis: Force Constants

1
y

a2
x

a1
The force constants between the 1st
2nd and 3rd nearest-neighbors need
plus
to be included (at least)
2
3


a2
x

a1
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

8
 Diatomic Basis: Dynamical Equations
Dynamical equation for the red(1) atom:
 
   

d 2u1 Rnm  d1, t
M1 1   u2 Rnm  d1  h j , t   u1Rnm  d1, t  . hˆ j  hˆ j summation
over 4 1st nn
dt 2 j 1,2,3,4

   u1Rnm  d1  n j , t   u1Rnm  d1, t  . nˆ j  nˆ j

       summation
 2
j 1,2,3,4 over 4 2nd nn
   u1Rnm  d1  p j , t   u1Rnm  d1, t  . pˆ j  pˆ j
       summation
 3
j 1,2,3,4 over 4 3rd nn

Dynamical equation for the blue(2) atom:


 
  

d 2u2 Rnm  d 2 , t
M2 1   u2 Rnm  d2  h j , t   u2 Rnm  d2 , t  . hˆ j  hˆ j summation
over 4 1st nn
dt 2 j 1,2,3,4

   u2 Rnm  d 2  n j , t   u2 Rnm  d 2 , t  . nˆ j  nˆ j
       summation
 2
j 1,2,3,4 over 4 2nd nn
   u2 Rnm  d 2  p j , t   u2 Rnm  d 2 , t  . pˆ j  pˆ j
      
summation
 3
j 1,2,3,4 over 4 3rd nn

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Diatomic Basis: Dynamical Equations

Assume a solution of the form:
 
Rnm  d1, t  u1x q  e i q . d 1 
 
 u1x
 

 u1 Rnm

 
 d1, t   u1y

Rnm  d1, t    u1y q e i q . d1  e i q . Rnm e  i  t
 

u2 Rnm

 
 d 2 , t  u2 x

Rnm  d2 , t  u2 x q e i q . d2 
u2 y Rnm  d2 , t  u2y q e i q . d 2 

To get a matrix equation of the form:

 
 u1x q   M1 0 0 0   u1x q  
 u q   0 M 0 0   u q  

D q      2    1y  
1y 1
u2 x q  0 0 M2 0  u2 x q 
u q    u q 
 2y  0 0 0 M2   2y 

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

9
 The Dynamical Matrix
 
 u1x q   M1 0 0 0   u1x q  
   0 M 
 u q  
 u1y q   0 0 
D q      1y  
1
  2
u2 x q  0 0 M2 0  u2 x q 
u q    u q 
 2y  0 0 0 M2   2y 

The matrix D q  is:

q a
21  4 2 sin2  x  
 2  
2 3 sinq x a  sin q y a  q a  qy a 
 21 cos x  cos 
q a  qy a 
21 sin x  sin 
 2   2 
 
2 3 1  cosq x a  cos q y a   2   2 

 qy a 
21  4 2 sin2   

2 3 sinq x a  sin q y a   2 
q a  qy a 
21 sin x  sin 
q a  qy a 
 21 cos x  cos 
 
2 3 1  cosq x a  cos q y a   2   2   2   2 

q a
21  4 2 sin2  x  
q a  qy a 
 21 cos x  cos 
q a  qy a 
21 sin x  sin   2  
2 3 sinq x a  sin q y a 
 2   2   2   2  
2 3 1  cosq x a  cos q y a  
 qy a 
21  4 2 sin2 
q a  qy a 
21 sin x  sin  q a  qy a 
 21 cos x  cos  2 3 sinq x a  sin q y a   2 
 
 2   2   2   2   
2 3 1  cosq x a  cos q y a 

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Diatomic Basis: Solution and Phonon Bands

For calculations: Optical
LO
 26 bands
2M1  M 2  4  10 kg
LO LO
 1  300 N/m TO
TO
 2  200 N/m
TO
 3  100 N/m LA
LA
TA
LA TA

One obtains:
TA Acoustic
- 2 optical phonon bands (that have a bands
non-zero frequency at the zone
center)
X M
- 2 acoustic phonon bands (that have
zero frequency at the zone center)
2
a  X
2
FBZ a

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

10
 Longitudinal (LO) and Transverse (TO) Optical Phonons

Case I: q x  0 , q y  0
1 1 1
 u1x q x   1   
 u q  Mr M1 M 2
21  0 
LO q x  0    1y x A 
Mr u q
 2x x     M1 M 2
u q   0 
 2y x 
Longitudinal optical phonons: atomic motion in the
direction of wave propagation and basis atoms
move out of phase
 u1x q x   0 
 u q   
21 1
TO q x  0    1y x A 
Mr u2 x q x   0 
u q    M M 
 2y x   1 2
Transverse optical phonons: atomic motion in the M
direction perpendicular to wave propagation and
basis atoms move out of phase
 X

FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Longitudinal (LA) and Transverse (TA) Acoustic Phonons

Case I: q x  0 , q y  0
 u1x q x   1
 u q   
LA q x  0   ?  1y 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
 u1x q x  0 
 u q   
TO q x  0   ?  1y x   A  1
u2 x q x  0 
u q   1
 2y x 
Transverse acoustic phonons: atomic motion in the M
direction perpendicular to wave propagation and
basis atoms move in phase
 X

FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

11
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 N
1   where - m 1
N1  2 2
m2  N2 N
2   where -  m2  2
N2  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

12