3-Dimensional

Crystal Structure

3-Dimensional Crystal Structure

3-D Crystal Structure

BW, Ch. 1; YC, Ch. 2; S, Ch. 2

General: A crystal structure is DEFINED by

primitive lattice vectors a1, a2, a3.
a1, a2, a3 depend on geometry. Once specified, the
primitive lattice structure is specified.
The lattice is generated by translating through a

DIRECT LATTICE VECTOR:

r = n1a1+n2a2+n3a3.
(n1,n2,n3) are integers. r generates the lattice
points. Each lattice point corresponds to a set of
(n1,n2,n3).

 Basis (or basis set)

The set of atoms which, when placed at each
lattice point, generates the crystal structure.

Crystal Structure

Primitive lattice structure + basis.

Translate the basis through all possible
lattice vectors r = n1a1+n2a2+n3a3 to
get the crystal structure of the

DIRECT LATTICE

Diamond & Zincblende Structures

Weve seen: Many common semiconductors have
Diamond or Zincblende crystal structures
Tetrahedral coordination: Each atom has 4 nearest-neighbors (nn).
Basis set: 2 atoms. Primitive lattice face centered cubic (fcc).
Diamond or Zincblende 2 atoms per fcc lattice point.
Diamond: The 2 atoms are the same.
Zincblende: The 2 atoms are different.

The Cubic Unit Cell looks like

Zincblende/Diamond Lattices

Diamond Lattice
The Cubic Unit Cell

Zincblende Lattice
The Cubic Unit Cell

Other views of the cubic unit cell

Diamond Lattice

Diamond Lattice
The Cubic Unit Cell

Zincblende (ZnS) Lattice

Zincblende Lattice
The Cubic Unit Cell.

 View of tetrahedral coordination & 2 atom basis:

Zincblende/Diamond

face centered cubic (fcc)

lattice with a 2 atom basis

Wurtzite Structure
Weve also seen: Many semiconductors have the

Wurtzite Structure
Tetrahedral coordination: Each atom has 4 nearest-neighbors (nn).
Basis set: 2 atoms. Primitive lattice hexagonal close packed (hcp).
2 atoms per hcp lattice point

A Unit Cell looks like

Wurtzite Lattice

View of tetrahedral coordination & 2

atom basis.

Wurtzite hexagonal close

packed (hcp) lattice,
2 atom basis

Diamond & Zincblende crystals

The primitive lattice is fcc. The fcc primitive lattice is generated by r = n1a1+n2a2+n3a3.
The fcc primitive lattice vectors are:

a1 = ()a(0,1,0), a2 = ()a(1,0,1), a3 = ()a(1,1,0)

NOTE: The ais are NOT mutually orthogonal!

Diamond:
2 identical atoms per fcc point

Zincblende:
2 different atoms per fcc point

Primitive fcc lattice

cubic unit cell

primitive lattice points

Wurtzite Crystals
The primitive lattice is hcp. The hcp primitive lattice is generated by
r = n1a1 + n2a2 + n3a3.
The hcp primitive lattice vectors are:
a1 = c(0,0,1)
a2 = ()a[(1,0,0) + (3)(0,1,0)]
a3 = ()a[(-1,0,0) + (3)(0,1,0)]
NOTE! These are NOT mutually
orthogonal!

Wurtzite Crystals
2 atoms per hcp point

Primitive hcp lattice

hexagonal unit cell

Reciprocal Lattice
Review? BW, Ch. 2; YC, Ch. 2; S, Ch. 2

Motivations: (More discussion later).

The Schrdinger Equation & wavefunctions k(r). The
solutions for electrons in a periodic potential.
In a 3d periodic crystal lattice, the electron potential has the form:

V(r) V(r + R)

R is the lattice periodicity

It can be shown that, for this V(r), wavefunctions have the form:

k(r) = eikr uk(r), where uk(r) = uk(r+R).

k(r) Bloch Functions

It can also be shown that, for r points on the direct
lattice, the wavevectors k points on a lattice also

Reciprocal Lattice

 Reciprocal Lattice: A set of lattice points defined in terms of

the (reciprocal) primitive lattice vectors b1, b2, b3.
b1, b2, b3 are defined in terms of the direct primitive lattice
vectors a1, a2, a3 as

bi 2(aj ak)/
i,j,k, = 1,2,3 in cyclic permutations, = direct lattice
primitive cell volume a1(a2 a3)
The reciprocal lattice geometry clearly depends on direct lattice
geometry!

The reciprocal lattice is generated by forming all possible

reciprocal lattice vectors: (1, 2, 3 = integers)

K = 1b1+ 2b2 + 3b3

The First Brillouin Zone (BZ)

The region in k space which is the smallest
polyhedron confined
by planes bisecting the bis
The symmetry of the 1st BZ is determined by the symmetry of direct
lattice. It can easily be shown that:

The reciprocal lattice to the fcc direct lattice is the body

centered cubic (bcc) lattice.
It can also be easily shown that the bis for this are

b1 = 2(-1,1,1)/a

b2 = 2(1,-1,1)/a

b3 = 2(1,1,1)/a

 The 1st BZ for the fcc lattice (the primitive cell

for the bcc k space lattice) looks like:

b1 = 2(-1,1,1)/a
b2 = 2(1,-1,1)/a
b3 = 2(1,1,1)/a

For the energy bands: Now discuss the labeling conventions for the high
symmetry BZ points

Labeling conventions
The high symmetry points on the
BZ surface Roman letters
The high symmetry directions
inside the BZ Greek letters

The BZ Center (0,0,0)

The symmetry directions:

[100] X , [111] L , [110] K
We need to know something about these to understand how to interpret
energy bandstructure diagrams: Ek vs k

Detailed View of BZ for Zincblende Lattice

[110]

K
[100] X

[111] L

To understand & interpret bandstructures, you need to be

familiar with the high symmetry directions in this BZ!

The fcc 1st BZ: Has High Symmetry!

A result of the high symmetry of direct lattice

The consequences for the bandstructures:

If 2 wavevectors k & k in the BZ can be
transformed into each other by a symmetry
operation They are equivalent!
e.g. In the BZ figure: There are 8 equivalent BZ
faces When computing Ek one need only
compute it for one of the equivalent ks
Using symmetry can save computational effort!!

 Consequences of BZ symmetries for bandstructures

Wavefunctions k(r) can be expressed such that they have

definite transformation properties under crystal symmetry
operations.
QM Matrix elements of some operators O:
such as <k(r)|O|k(r)>, used in calculating probabilities for
transitions rom one band to another when discussing optical & other
properties (later in the course), can be shown by symmetry to vanish:

Some transitions are forbidden. This gives

OPTICAL & other SELECTION RULES

Math of High Symmetry

The Math tool for all of this is GROUP THEORY
An extremely powerful & important tool for understanding &
simplifying the properties of crystals of high symmetry!

22 pages in YC (Sect. 2.3)!

Read on your own!
Most is not needed for this course!

However, we will now briefly introduce some simple group

theory notation & discuss some simple, relevant
symmetries!

Group Theory
Notation: Crystal symmetry operations (which transform the crystal into itself)

Operations Relevant for the diamond & zincblende lattices

E Identity operation
Cn n-fold rotation Rotation by (2/n) radians
C2 = (180), C3 = () (120), C4 = () (90), C6 = () (60)

Reflection symmetry through a plane

i Inversion symmetry
Sn Cn rotation, followed by a reflection through a plane to
the rotation axis
, I, Sn Improper rotations
Also: All of these have inverses!

Crystal Symmetry Operations

For Rotations: Cn, we need to specify the rotation axis
For Reflections: , we need to specify reflection plane

We usually use Miller indices (from SS physics)

k, , n integers
For Planes: (k,,n) or (kn): The plane containing
the origin & is to the vector [k,,n] or [kn]
For Vector directions: [k,,n] or [kn]: The
vector to the plane (k,,n) or (kn)
Also: k (bar on top) - k, (bar on top) -, etc.

Rotational Symmetries of the CH4 Molecule

The Td Point Group! The same as for diamond & zincblende crystals!

Diamond & Zincblende Symmetries ~ CH 4

HOWEVER, diamond has even more symmetry, since
the 2 atom basis is made from 2 identical atoms.
The diamond lattice has more translational symmetry than the zincblende lattice

Group Theory
Applications:
It is used to simplify the computational
effort necessary in the highly
computational electronic bandstructure
calculations.