Lecture 1: Crystal structure

OUTLINE
Crystal binding
Crystal structures
Miller indices

ELEC-E3140 Semiconductor physics

 Crystal binding
Crystal structures
Miller indices

ELEC-E3140 Semiconductor physics

Crystal binding
Ionic bond: one electron is transfered from one atom to the other
Covalent bond: Valence electrons are in common between
neighboring atoms
Na+

ClNa+

ClCl-

ClNa+

C
C

Na+

Cl-

Sodium chloride (ionic)

Diamond (covalent)

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Covalent bonds in Silicon

Electronic structure of Si: 1s22s22p63s23p2
4 valence electrons, 4 electrons missing to fill the outer shell

Most electrons involved in the bonds are trapped in the bonds, and
are not available for conduction.
Pure silicon is a poor conductor
But free carriers can be easily created by doping.

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Covalent bonds in GaAs

Electronic structure of Ga: 1s22s22p63s2p63d104s24p1
3 valence electrons, 5 electrons missing to fill the outer shell
Electronic structure of As: 1s22s22p63s2p63d104s24p3
5 valence electrons, 3 electrons missing to fill the outer shell

Ga

As

Ga

As

As

Ga

As

Ga

Ga

As

Ga

As

All valence electrons are used to create the covalent bonds

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Heteropolar bonds
In semiconductor crystals the bonds are often a mixture of covalent and
ionic bonds
Fractional ionic
character
IV-IV

III-V

Si

0.00

SiC

0.18

Ge

0.00

Fractional ionic
character
II-VI

ZnO

0.62

ZnS

0.62

ZnSe

0.63

ZnTe

0.61

CdO

0.79

InP

0.42

InAs

0.36

InSb

0.32

CdS

0.69

GaAs

0.31

CdSe

0.70

GaSb

0.26

CdTe

0.67

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 Crystal binding
Crystal structures
Miller indices

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Ordering in solid materials

Single crystals
Atoms are ordered periodically i.e. they form
a lattice
Translational symmetry, i.e. The crystal
appears identical at several equivalent
regions defined by a basic periodicity

Polycrystals
Consist of several single crystals ordered
randomly
Polycrystals are crystalline only locally

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Ordering in solid materials

Quasicrystals
Structure with symmetries but not
translational invariance

Amorphous
unordered atoms
No repeating crystal structure can be
found in the material

Quasicrystal pattern

Amorphous SiO2
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Ordering in solid materials

Amorphous SiO2 (glass) on top of crystalline silicon

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Basic properties of crystal lattices

Crystal is formed from a lattice (Bravais lattice) and from a basis
consisting of one or more atoms.
The basis is repeated with the symmetry of the Bravais lattice.
When travelling from a one lattice point to another, the surrounding
atomic structure is the same (translational symmetry).
In addition to translational symmetry, the crystal can have rotational,
mirror and inversion symmetries.

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Basic properties of 2D crystal lattices

Square lattice

Hexagonal lattice

Areas of crystal that can be repeated to form the full crystal are
called (conventional) unit cells.
The unit cell with the smallest area is called the primitive unit cell.
The vectors defining (spanning) the unit cell are called primitive
vectors.

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Examples of 2D crystals
Yksiatominen
One
atom basis kanta

Kaksiatominen
Two atom basis kanta

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Primitive vectors

Primitive vectors are not unambiguous there can be several options (see
red areas above).
All the points in the lattice can be expressed by
R = na 2 + mb 2 ;

n, m = 0, 1, 2,..

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Wigner-Seitz primitive cell

How to determine the
Wigner-Seitz primitive cell:
Choose arbitrary atom (or basis)
Draw lines to neighboring atoms
(or bases)
Draw the center normal to the line
segment joining atoms (bases)
The area closest to the chosen
atom (basis) and bounded by the
normals is the Wigner-Seitz
primitive cell
The Wigner-Seitz cell has the
same symmetry as the crystal

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Bravais lattices (2D)

There are five different Bravais lattices in 2D.

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Crystal lattice in 3D: unit cell

Unit cell = a region of a crystal defined by vectors a, b, c and angles
, , and , which when translated by integral multiples of those
vectors, reproduce a similar region of the crystal.

Parallelopided indicating
The basis vectors and
angles.
Primitive unit cell = smallest unit cell in volume that can be defined
for a given lattice, i.e. smallest periodically repeated pattern in the
crystal. Most often the primitive vectors are defined as the sides of the
primitive cell

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Bravais lattices (3D)

14 lattices in 3D (= Bravais lattices)
The most common semiconductors have a cubic lattice (a=b=c and
===90)
SC = Simple Cubic
BCC = Base Centered Cubic
FCC = Face Centered Cubic

Simple Cubic

Body-Centered Cubic

Face-Centered Cubic

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Bravais lattices (3D)

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Simple cubic (SC) lattice

Primitive vectors:

a = di
b = dj
c = dk
Volume of the
primitive cell:

V = abc = d3

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Body-centered cubic lattice (BCC)

Primitive vectors:
a=

d
(i + j - k )
2

b=

d
2

c=

( -i + j + k )

d
(i - j + k )
2

Volume of the
primitive cell:
V = abc = d / 2
3

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Face-centered cubic lattice (FCC)

Primitive vectors:

1
a = d ( i + j)
2
1
b = d (j+k)
2
1
c = d (k + i )
2

Volume of the
primitive cell:

1
V = a b c = d3
4
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Diamond structure
Diamond structure = FCC lattice + 2 identical atoms in the primitive
cell: (0,0,0) and (a/4, a/4, a/4)
Examples: Si, Ge and diamond

Crystal viewer (diamond and Zinc blende structure):

http://jas2.eng.buffalo.edu/applets/education/solid/unitCell/home.html
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Zinc-blende structure
Zinc-blende lattice = FCC lattice + 2 different atoms in the primitive
cell
Examples: GaAs, InP, GaP, GaSb, InSb, ZnS, ZnSe,

(GaN, SiC and ZnO are

difficult to manufacture in
zinc-blende structure)

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Hexagonal lattice
Simple hexagonal lattice (the blue atoms):

Primitive vectors:
a = a i
b=

a
i+
2

3 j )

c = c k

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Hexagonal close packed lattice

Hexagonal close packed structure (HCP)
consists of two simple hexagonal lattices
translated by a vector

a 3+b 3+c 2

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Wurtzite structure
Two HCP lattices translated by a
vector (in orange) with different atoms
in each lattice.

Examples: GaN, SiC, ZnO, AlN

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Wurtzite and zinc blende structures

Difference between wurtzite and zinc blende structures:

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Crystal lattice: parameters

Lattice constant = the length of a side in a cubic lattice
Coordination number = the number of nearest neighbor
lattice sites. For example in BCC lattice its 8 and in FCC
its 12.
Nearest neighbor distance = distance between
1
neighboring atoms, for FCC its 2 a 2
Packing fraction (assuming spherical atomic shells)=
(volume of each sphere x number of spheres ) / total
volume of the unit cell

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Lattice constants

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 Crystal binding
Crystal structures
Miller indices (next week)

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