26-08-2016

Arrangements of atoms in space

2

Atoms of solids are fixed in three dimensional

space
The arrangements of atoms in a given direction in
solid can be periodic or it can be random
Whether the arrangements of atoms in a given
solid will be periodic or random depends on
parameters like

Si Solar Photovoltaic Technology:

Crystal structure

method of preparation of solid

intermolecular forces

Prof. Paresh Kale

Dept. of Electrical Engineering,
NIT Rourkela.

Solar Photovoltaics : Crystal structure

Arrangements of atoms in space

P k1m k2n

Unit Cell

Periodic arrangements of
atoms

Single crystal lattice : only one type of atom

arrangement through entire volume of crystal

There exist small volume

Lattice point: represent a particular atomic

array by a dot

A representative of the entire

crystal volume

The distance between two atoms depends on:

On repeating in 3D can
create the single crystal
lattice

Type of bonding
Bond strength
Size of atom nucleus

Solar Photovoltaics : Crystal structure

Unit Cell

Solar Photovoltaics : Crystal structure

Types of units cells

5

Position of each and every atom

can be specified

Different shapes and sizes

Define two basis vectors m(OA)

and n(OB)

Simplest possible unit cell in 3D

crystal lattice is cubic in shape

Position of any atom is given as:

P k1m k2n

Other shapes that a unit cell can

take are
Hexagonal
Tetragonal
Orthorhombic

Where, k1 and k2 are integer constants

Solar Photovoltaics : Crystal structure

Solar Photovoltaics : Crystal structure

26-08-2016

Types of cubic cells

7

For a single-crystal material that is a

body-centered cubic with a lattice
constant a = 5 Angstorms. find the
volume density of atoms in a crystal

Volume Density = No of atoms per unit cell / a

a
Simple Cubic (SC)

1 atom per unit cell

Body Centered Cubic (BCC)

Face Centered Cubic (FCC)

with 2 atom per unit cell

= 2 / (5*10-8)3

4 atom per unit cell

= 1.6 * 10 22 atoms per cm3

lattice constant (a): The length of a side of cubic unit cell

Most of the semiconductors (Si, Ge, GaAs, CdTe) used for solar cell
applications have cubic unit cells
Lattice constants for Si, Ge, GaAs and CdTe are 5.43, 6.65, 5.65 and
6.48 A resp.
Solar Photovoltaics : Crystal structure

Atomic Packing Fraction (APF)

Solar Photovoltaics : Crystal structure

Planes and directions in crystal

9

Packing fraction = the ratio of volume of atoms occupying the

unit cell to the volume of unit cell

Planes

For Simple cubic cell, = 2

=

3
3
8 3

for FCC

4
3
4
2

: Perpendicular to the direction of view

Direction has impact on properties like

= 52 %

for BCC,

10

Direction : where we look into a crystal

Chemical
Optical
Strength

APF = 68 %

APF = 74 %

Solar Photovoltaics : Crystal structure

Planes and directions in crystal

Solar Photovoltaics : Crystal structure

Lattice Planes
11

12

x, y, z : space coordinates
z

The plane C1C2C3C4 cuts the

x-axis at point C4 (equal to
lattice constant) but is parallel
to y- and z-axis

C5
C2

(111)

[010]

[100]
C8
C4

(110)

C6

C1

This plane is referred as 1,0,0

plane and usually written as
(100)
The direction perpendicular to
the plane (100) is written as
[100] direction or orientation

[001]

C7

C3

y
x

C2C6C7C3 = (010) and [010]

Solar Photovoltaics : Crystal structure

Solar Photovoltaics : Crystal structure

26-08-2016

Planes and directions in crystal

Procedure to obtain Miller Indices

13

A complex scenario
unit cell is not cubic
Has sides of dimension a, b and c

z
c

14

1. Determine the intercepts of the plane along the

crystallographic axes in terms of the dimensions of the unit
cell (a, b, and c)
2. Take the reciprocals of the intercept values (1/n1a, 1/n2b,
1/n3c where n1, n2 and n3 are integers representing
intercepts)

3. Reduce these numbers to a smallest set of integers (h, k,

l) by multiplying all with same constant

x
In such complex situation, plane and directions are given
by Miller indices: h, k, and l

4. Label the plane as (hkl) and perpendicular direction as

[hkl]

Solar Photovoltaics : Crystal structure

Find miller indices

Solar Photovoltaics : Crystal structure

Calculate surface density for (110) plane

15

16

Assume lattice constant a= 5 A

Intercept of the planes are 3,2,1

z
Surface density = No of atoms /
surface area

Reciprocals of intercepts are (1/3, ,1/1)

c

Multiplying by lowest common

denominator i.e. 6

= 2 / (a* 2 a)
= 5.66 * 1014 atoms / cm3

x
2a

The surface density of atoms is a

function of
the particular crystal plane in the
lattice
generally varies from one crystal
plane to another

The plane shown is (2,3,6)

Integers are referred as Miller Indices

Solar Photovoltaics : Crystal structure

Properties of Si

Solar Photovoltaics : Crystal structure

Properties of Si
17

Eighth most common element in the universe by mass

Widely distributed as dust and sand (various forms of Silicon
dioxide / Silica)
Over 90% of the Earth's crust is composed of silicate
minerals, making silicon the second most abundant
element in the Earth's crust (about 28% by mass)
after oxygen
Si is semiconductor with negative temperature coefficient of
resistance

Solar Photovoltaics : Crystal structure

18

Symbol
Appearance
Latin
Atomic Number
Std. Atomic Weight
Electron Configuration
Phase
Density
MP
BP
Crystal Structure

: Si
: Crystalline
: silex, hard stone or flint
: 14
: 28.085
: 2, 8, 4
: Solid
: 2.3290 g/cm3
: 1687 K
: 3538 K
: Face Centered Diamond cubic

Solar Photovoltaics : Crystal structure

26-08-2016

Unit Cell of Si

Si unit Cell
19

20

Solar Photovoltaics : Crystal structure

Solar Photovoltaics : Crystal structure

The unit cell and crystal lattice

of Si is same as that of Ge and
diamond
It can be derived from two fcc
unit cell.
Symbolically a Si unit cell can
be written as

Use of Si

Crystal Structure
21

22

Mono-crystalline
: solid atoms are arranged in a periodic fashion
Amorphous
: Solids with no periodic structure of atoms at all
Multi / Poly-crystalline : Solids with small regions of single crystal
material

Crystalline

Amorphous

Polycrystalline

Most of the worlds solar cells made are with monocrystalline Si.

Of the 1.8 million tones of metallurgical Si produced in 2010,

12 % was for the production of Si solar cells

By 2005, multicrystalline Si solar cells started dominating the market

Solar Photovoltaics : Crystal structure

Solar Photovoltaics : Crystal structure

Si for solar cell

23

Solar Photovoltaics :
Crystal structure

Monocrystalline Si normally used

for electronic and solar cell
application is of <100> or <111>
directions or orientation

24

In multicrystalline Si, crystals of

different orientations exist together
Crystals of different orientation in
multicrystalline Si are visually
distinguishable from each other

Thank You

Multicrystalline Si is used only for

solar cell applications

Questions are welcome !

Solar Photovoltaics : Crystal structure