Crystal

Presented By:
Engr. Mohammad Tareq
Asst. Prof., EETE, DIU
 Outline
• Structure of solids
• Crystal Properties
• Lattice and Basis
• Unit Cell
• Presentation of Unit Cell
• Bravais Lattice (FCC, BCC, HCP)
• Crystal Plane, Direction and Miller Indices
• Planar Concentration
• Crystalline Defects and their significance

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 1. Structure of Solids
• Solids can be classified into 3 groups by the
way the atoms are arranged within the solid.
• Amorphous – atoms are placed at random
• Crystalline – atoms are placed with a long-
range order
• Polycrystalline – atoms are placed with a
localized short-range order but without a total
long-range order.

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• Polycrystalline solids consist of small
crystalline regions with random orientation,
separated by grain boundaries.

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 2. Crystal Properties
• Most important property of a crystal is periodicity
• Periodicity gives the long-range order
• Local bonding geometry is repeated many times
at regular interval – results in a periodic array of
atoms in space
• Location of each atom is therefore predictable
anywhere in the crystal
• Nearly all metals, semiconductors and ceramics
are crystalline

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 3. Lattice and Basis
• Lattice  a regular array of points in space
with a distinguishable periodicity
• Basis  an identical group of atoms (or
molecules) that is placed at each lattice point
identical with respect to composition,
arrangement and orientation.
• Crystal = Lattice + Basis
• A crystal is obtained from lattice by placing
basis at each lattice point.
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• Let the basis contain two different atoms
• Crystal structure is formed by placing the basis
to every lattice point of the lattice

Lattice Basis

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 Crystal = Lattice + Basis

It does not matter where the basis is placed in relation to a lattice point.

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 4. Unit Cell

• Most convenient small cell

in a crystal structure that
carries the characteristics of
the crystal
• Repetition of the unit cell in
three dimensions generates
the whole crystal structure

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 5. Presentation of Unit Cell
• By a parallelepiped
• Align the x, y, and z
axes with the edges of
the unit cell taking the
lower-left rear corner
as origin
• Sides a, b, and c and
angles a, b, and  are
referred to as the
lattice parameters

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 6. Bravais Lattice

• 14 distinct lattices
possible in three-
dimensional space

• Grouped into 7
crystal system

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 • Most elemental metals ( ca. 90% ) crystallize
upon solidification into these 3 unit cells :
– body centered cubic (BCC)
– face centered cubic (FCC)
– hexagonal close packed (HCP)

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 7. Face Centered Cubic (FCC)
• Unit cell cube-face with one
atom at each face corner and
one atom at the center of the
face
• Examples: Aluminum(Al) ,
Copper(Cu) , Gold(Au) ,
Lead(Pb) , Nickel(Ni) ,
Platinum(Pt) , Silver(Ag)
• Close-packed crystal structure
– the atoms are packed as
closely as possible
• Atomic packing factor –
fraction of volume in crystal
actually occupied by the
atoms

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 8. Body Centered Cubic (BCC)
• Unit cell cube-face
with one atom at each
face corner and one
atom at the center
• Examples – Fe, Cr, Mo
etc.
• Atoms are not packed
as closely as possible

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 9. Hexagonal Closed Pack (HCP)
• Close-packed crystal structure – the atoms are
packed as closely as possible
• APF 74%
• Examples - Magnesium(Mg) , Cobalt(Co) ,
Zirconium(Zr) , Titanium(Ti) , Beryllium(Be)

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 Examples

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 10. Diamond and Zinc Blend Crystals
• The space lattice of diamond is
FCC.
• The basis has two identical atoms
at (0,0,0) and
• (¼, ¼ , ¼) associated with each
lattice point.
• The tetrahedral (directional)
covalent bonding
• characteristic of the constituent
atom is responsible for the
structure.
• Ex.: C, Si, Ge etc.
• Each atom has 4 nearest neighbors
and12 next nearest neighbors.
• The diamond structure is relatively
empty. Only 34% filled.

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• Zinc blende – basis
with two non-identical
atoms in the diamond
lattice. Ex.: ZnS, GaAs
etc.
• Coordination Number
(CN) is the number of
nearest neighbors
around a given atom in
the crystal.

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 11. Crystal Plane, Direction and Miller Indices

• A set of three integers is used to describe the

position of a plane or the direction of a vector
within the lattice.
• Many properties, such as, the elastic modulus,
electrical resistivity, magnetic susceptibility,
etc., are directional within the crystal and
some processes such as oxidation, etching etc.
exhibit crystal plane dependency.

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 Miller Indices
• It is necessary to refer to specific lattice plane of atoms with
in a crystal structure
• To know the crystallographic orientation of a plane or a
group of planes in a crystal lattice
• To identify the crystal plane in the cubic crystal system
Miller notation system are used
• Definition: Miller Indices of a crystal plane are defined as
the reciprocal of the fractional intercepts (with fraction
cleared) which the plane makes with the crystallographic x,
y, and z axes of the three nonparallel edges of the cubic unit
cell.
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The integers are found in the following way:
For Crystal Planes
 Find the intercepts of the plane with the crystal axes
 Express these intercepts as integral multiples of the
basis vectors (the plane can be moved in and out from
the origin, retaining its orientation, until such an
integral intercept is discovered on each axis)
 Take the reciprocals of the three integers found in step
1 and reduce these to the smallest set of integers h, k,
and l, which have the same relationship to each other
as the three reciprocals.
 Label the plane (hkl).

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 h, k, and l are called the Miller indices.  define a set
of parallel planes
 Reciprocals of the intercepts avoid infinities in the
notation.
 Intercept is infinity for a plane parallel to an axis 
sign is reciprocal of such an intercept is zero.
 If a plane passes through the origin, it can be
translated to a parallel position – integer multiple unit
distance away – for calculation of Miller indices.
 If an intercept occurs on the negative branch of an axis,
the minus placed above the Miller index for that
particular axis  (hkl)

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M. I. in Cubic Unit Cells
Certain planes in the crystal belong to a family of
(equivalent) planes because their indices differ only
as a consequence of the arbitrary choice of axis label
(100) becomes (010) if x and y axes are switched. All
the (100), (010), (001), (100), (010), and (001) planes
from a family of planes denoted by {100}.

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 For Crystal Direction
• A direction in a lattice is expressed as a set of
three integers with the same relationship as
the components of a vector in that direction.
• The three vector components are expressed in
multiples of the basis vectors, and the three
integers are reduced to their smallest values
while retaining the relationship among them.

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 Planar Concentration
• Planar concentration of atoms is the number of
atoms per unit area on a given plane in the
crystal.

• Frequently we need to know the planar

concentration on a given plane. For example, if
the surface concentration of atoms is high on one
plane, then that plane may encourage oxide
growth more rapidly than another plane where
there are fewer atoms per unit area.
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 12.Crystalline Defects & their Significance

• There is no such thing as a perfect crystal.

• Crystals differ from the ideal in that they
possess imperfections or defects.
• Some defects are desirable – impurity dopant
(As, P, or B, etc.) atoms in intrinsic Si crystal.
• Most defects are undesirable as they change
electrical properties of the crystal.

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 Defect Types:
Type Dimension Examples

Point 0 Vacancy, impurities

Line 1 Dislocations – edge, screw, or mixed

Planar 2 Grain boundary

Volume 3 Void

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 13. Point Defects: Vacancy
• Above absolute zero – all crystals have
vacancies (= atoms missing from lattice
points)
• Vacancies exist as a requirement of thermal
equilibrium. (thermodynamic defects)
• Vacancies introduce disorder in crystal as they
upset the periodicity.

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 Requirement of thermal equilibrium:
• In any solid, lattice atoms are in continuous vibration about
their equilibrium positions.
• The amplitude of these vibrations increases with increasing
temperature, and may become large enough for an
occasional atom to leave its equilibrium position entirely,
creating a vacancy.
• Here the energy of the solid is increased, and as in any
physical process, equilibrium is reached when the energy is
a minimum.
• Energy is minimized when the solid atoms have rearranged
themselves to accommodate the presence of the vacancies.
• In equilibrium, there will be an equal number of vacancies
being produced and refilled

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 14. Point Defects: Impurity
• The crystal structure may contain impurities,
either naturally or as a consequence of
intentional addition (doping – to make
intrinsic Si n-type (with Arsenic) or p-type
(with Boron)).

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Vacancy – missing atom at a
certain crystal lattice position

Substitution Impurity: In this

case the impurity atom is
larger or smaller than the
host atom.

Interstitial Impurity: It
occupies an empty space
between host atoms.

Self-interstitial atom – extra

atom in an interstitial
position.

Frenkel defect – extra self-

interstitial atom, responsible
for the vacancy nearby.

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 15. Line Defects
• Line defects in crystals take the form of
dislocations.
– edge dislocations
– screw dislocations
– mixed dislocations

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• A line defect is formed
in a crystal when an
atomic plane
terminates within the
crystal instead of
passing all the way to
the end of the crystal.
• The planes
neighbouring (say,
above the line) this
short plane are
dislocated (w.r.t., say,
below the line). – Edge
dislocation

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Screw dislocation – shearing
of one portion of the crystal
w.r.t. another, by one atomic
distance.

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• Mixed dislocation – both
edge and screw dislocation
may be present.
– Energy required for
dislocations are higher than
the energy required for
vacancies.
– Dislocations are not
equilibrium defects.
– Dislocations arise when
crystal is deformed by stress,
or during crystal growth.

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 16. Planar Defects
• When a liquid is cooled to below its freezing
temperature, solidification does not occur at
every point, instead it occurs at certain sites
called nuclei, which are small crystal-like
structures containing 50 to 100 atoms.

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• Liquid atoms adjacent to a nucleus diffuses into it –
making it bigger. Nucleus thus grows into a small
crystal or a crystallite (or grain).
• Nuclei are randomly oriented – therefore – grains also
exhibit random crystallographic orientations during
growth.
• As the liquid between the grains is consumed, some
grains meet and obstruct each other and the growth
process continues till the end of solidification. At the
end – the whole structure has grains with irregular
shapes and orientations. Grains are separated from
each other by grain boundaries

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 Grain Boundaries
• Grain boundaries have broken bonds, voids, vacancies, strained bonds,
and misplaced atoms.
• Grain boundary represents a (disordered) high-energy region per atom
w.r.t. the energy per atom within the bulk of the grains.  non-
equilibrium defects
• Atoms can diffuse more easily along a grain boundary
– Less bonds need to be broken
– Bonds are strained and easy to break

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 17. Crystal Surface
• Periodicity inside a crystal does not extend to
infinity – crystals have real surfaces!

• Crystal surfaces exhibit

– Dangling (incomplete or broken) bonds
– Reconstruction
– Chemical absorption
– Physical absorption

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• Surface atoms cannot fulfil their bonding requirements and are left with
dangling bonds. Ex.: Si atom bonds at the surface are left half full, only
having one electron.

• Neighbouring surface atoms can share each other’s dangling bonds to

form a surface bond and thus create reconstructed surface. This causes a
slight displacement of the surface atoms.

• Foreign atoms from environment can be captured by a dangling bond at

the surface and be absorbed chemically (chemisorbed). Ex. Oxygen and
hydrogen form primary bonds at Si-surface (chemisorption).

• Foreign atoms from environment can be captured by a dangling bond at

the surface and be adsorbed physically. Ex. Water molecules, which is
polar, form secondary bonds at Si-surface (physiosorption).

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 Thank You !

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