Fundamentals of Nanoelectronics

Prof. Supriyo Datta

ECE 453
Purdue University

10.20.2004

Lecture 21 : Graphene Bandstructure

Ref. Chapter 6.1

Network for Computational Nanotechnology

 Review of Reciprocal 00:05
Lattice

• In the last class we learned how to • Similarly any point in the reciprocal lattice
construct the reciprocal lattice. can be written as:
• For 1D w have: K K K K
K = M A1 + N A2 + P A3
Real-Space:
G x • How are the vectors “A” related to
a R = xˆ a vectors “a”? The defining condition is:
K K δ = 0 for i ≠ j
G A j ⋅ ai = 2πδ ij ij
k-Space: BZ K = xˆ 2 π / a δ ij = 1 for i = j
x • The significance of reciprocal lattice
- 0 π/ vectors “A” is that points in k space which
π/afor periodic
• In general a structures we can are apart from each other by an integer
multiple of “Ai’s”, give is the same
write 3 basis vectors such that any point in
wavefunction solution.
the lattice can be written as a linear
combination of them with the condition that
K coefficients must be integers.
the
K K K
= m a1 + n a 2 + p a 3
R 10.20.2004
 06:50
Graphene

Graphene is made up of carbon atoms bonded in a

hexagonal 2D plane.
Graphite is 3D structure that is made up of weakly
coupled Graphene sheets.
This is of particular importance because carbon
nanotubes are made up of a Graphene sheet that is
rolled up like cylinder. Carbon nanotubes themselves
are of interest because people believe they can make
all kinds of Nano devices with them.

10.20.2004
 08:03
Reciprocal Lattice in 3D

• Semiconductors of interest to us have what is called a diamond structure. The diamond

structure is composed of to interpenetrating FCC lattices the following way: Imagine two
FCC lattices such that each atom of each lattice is on top of the corresponding atom of the
other lattice. You should only be seeing 1 FCC lattice as of now. Then fix one lattice and
move the other one in the direction of the body diagonal of the fixed one by ¼ of the body
diagonal. Now you’ve yourself a diamond lattice. If the two FCC lattices are made up of two
different types of atoms, the structure is then called a Zinchblend lattice.
• To visualize the reciprocal lattice focus only on one FCC lattice in the diamond structure.

FCC in Real Space BCC in Brillouin Zone in Reciprocal

Reciprocal Space Lattice 111

100
10.20.2004
110
 E-k Diagrams for 3D 11:16
Reciprocal Lattices

• Since the reciprocal space is now 3 • Some useful information:

dimensional, to draw the E-k diagram we
have choose particular directions and draw
E-k diagram along those directions:
• The top of the valence band usually
occurs at the Gamma point (k=0). The
bottom of conduction band however does
not always lie at k=0. For example
consider Silicon:

E E

k k
L Γ X

• If both conduction band minimum and the

valence band maximum lie at the same
value of k, the material is called a direction
bandgap semiconductor. Other wise the
10.20.2004 material is indirect like Si.
 17:18
Parabolic Approximation

• Usually, it is necessary to derive an

expression for E(kx, ky, kz) about the Silicon Parabolic Conduction Band
conduction points of a bulk solid Approximation

• For silicon, use the parabolic

approximation
E Approximation
=2k 2 = (kx + k y + kz )
2 2 2 2

E = Ec + =
2m* 2m*
where m* is the effective mass. ky
• For nanotubes we can derive a similar
parabolic expression via a Taylor series
expansion that approximates the subbands
near the conduction valleys

10.20.2004
 21:15
E-k Relation for Graphene

• Let’s get back to Graphene. First • Remember the general result of principle
identify the basic unit cell of bandstructure:
K
Basic [ ( )]
E{φ0 } = h k {φ0 }
K
[ ( )]
Unit Cell K K K
ik • (d m − d n )
h k = ∑ [H nm ]e
m

The lattice • To write h(k) consider one unit cell an its

structure nearest neighbors. Figure shows that there
only repeats will be 5 terms in the summation for h(k).
in pairs of 2!
K
a1
b
a
K
a2
10.20.2004
 23:45
Graphene E-k Diagram

• Remember the general result of principle • Writing the summation terms and adding
of bandstructure: them up we get: G ⎡ ε h *⎤
K h( k ) = ⎢
[ ( )]
0

E{φ0 } = h k {φ0 } ⎣h0 ε ⎥⎦

( )
• Where G G G G
ik ⋅a1 ik ⋅ a 2
K h0 = t 1 + e +e
[ ( )]
K K K
ik • (d m − d n )
h k = ∑ [H nm ]e
m
• The eigenvalues of this matrix are given
K G
( )
by:
•To write h(k) consider one unit cell an its E k = ε ± h0 ( k )
nearest neighbors. Figure shows that there
will be 5 terms in the summation for h(k).
Conduction E Conduction
K Point Point
a1
b
a ε
k
K
a2 {
filled states
10.20.2004
 29:15
Magnitude of h(k)

• Next we like to locate the conduction points in the 2 dimensional k space:

y K
K x a1 = axˆ + byˆ = 3 2 a0 xˆ + 3
2 a0 yˆ
a1
K
K
Unit
Cell
a2 = axˆ − byˆ = 3 2 a0 xˆ − 3
2 a0 yˆ
a2
a0 G
k = kx xˆ + k y yˆ

( ) = t (1 + e ( ) ( )
) ( )
G G G G
i k x a + k yb i k x a −k yb
h0 = t 1 + e ik ⋅a1
+e ik ⋅ a 2
+e = t 1+ 2eikxa cosk yb

• To find the conduction points we need to set |h(k)|=0. So we need to find |h(k)|:

(
∴ h0 = h0 h0* = t 2 1 + 4 cos k x a cos k y b + 4 cos 2 k y b
2
)
so,
G
h0 ( k ) = t 1 + 4 cos k x a cos k y b + 4 cos 2 k y b
10.20.2004
 38:35
Conduction Valleys

G
• Now let
h0 ( k ) = t 1 + 4 cos k x a cos k y b + 4 cos 2 k y b = 0

• Let kxa=0 and investigate h(k) as a function of ky.

2π
h0 = t (1 + 2 cos k y b ) for k x = 0 ⇒ k y b = to get h 0 (k) = 0
3
• Let kxa=pi and investigate h(k) as a function of ky.
π
h0 = t (1 − 2 cos k y b ) for k x = π ⇒ k y b = to get h 0 (k) = 0
3
Conduction (0, 2π/3b)
Valley
(π/a,π/3
b)
kx
(π/a,-π/3b)
Conduction
10.20.2004 Valley ky
 43:45
Two Full Valleys

• The six Brillouin valleys really ky Translating two ky

of the corners in
only give 2 independent valleys, 1 1 each group of 3
3 3
e.g. in each group of 3 that are
in the picture two of the valleys
are away form the other by a kx kx
reciprocal lattice unit vector;
hence represent the same
state. One can think that each 1
3
corner in the 1st Brillouin zone
contributes 1/3rd.1/3 x 6 = 2(left
figure). Alternatively we can
translate two of the corners in G
each group to get the full E = ε ± h0 ( k )
valleys on the right. E
Conduction Conduction
Valley ε+3|t| Valley
• Dispersion relation along ky. ε ky
h0 = t (1 + 2 cos k y b ) for k x = 0
10.20.2004 ε-3|t|