References for this course:

 Gerold W. Neudeck and Robert F. Pierret, Editors, MODULAR SERIES ON SOLID STATE
DEVICES, VOLUME V Introduction to Microelectronic Fabrication Richard C. Jaeger, Auburn
University
 JD Plummer, MD Deal, PB Griffin, Silicon VLSI Technology, Prentice Hall,2000
 S M Sze, VLSI Technolog , McGraw-Hill.
 William D. Callister, Jr, Materials Science and Engineering : An Introduction, Wiely.
 William Liu ,FUNDAMENTALS OF III-V DEVICES: HBTs, MESFETs, and HFETs/HEMTs, Texas
Instruments
 Stanley Wolf and Richard N Tauber, Silicon Processing for the VLSI Era, Lattice Press.
 Van Zant P, Microchip Fabrication, 2004
 S K Ghandhi, VLSI Fabrication Principles, Wiley
 S A Campbell, The Science and Engineering of Microeletronic Fabrication, Oxford University
Press
 D K Schroder, Semiconductor material and device characterization, Wiley Inter science.
 R A Levy, Microelectronic Materials and Processes, Kluwer
 E H Nicollian and J R Brews, MOS Physics and Technology, Wiley.

N. Batenipour 1
 Crystalline Structures
Chapter3 of: Materials Science and Engineering
An Introduction , William D. Callister, Jr.

Chapter1 of: FUNDAMENTALS OF III-V DEVICES

HBTs, MESFETs, and HFETs/HEMTs, WilLIAM LIU
 There are several ways to classify a solid

• Based on its electrical properties, a solid can be viewed as a conductor, an

insulator, or a semiconductor.
• Based on the chemical bonding between the atoms comprising the solid, it can be
an ionic solid, a covalent solid, or a metal.
• Classify a solid in accordance to its atomic arrangement. In this regard solids are
grouped into three broad categories: amorphous, crystalline, and polycrystalline.

N. Batenipour 3
N. Batenipour 4
N. Batenipour 5
• The atomic arrangement or crystalline
structure of a material is important in
determining the behavior and properties of a
solid material.

• We use the Atomic Hard Sphere Model when

describing the crystalline structures.

N. Batenipour 6
 SOME DEFINITIONS
• Lattice: 3D array of regularly spaced points
• Crystalline material: atoms situated in a repeating 3D periodic
array over large atomic distances
• Amorphous material: material with no such order
• Hard sphere representation: atoms denoted by hard, touching
spheres. When describing crystalline structures, atoms (or
ions) are thought of as being solid spheres having well-
defined diameters.
• Reduced sphere representation
• Unit cell: basic building block unit (such as a flooring tile) that
repeats in space to create the crystal structure; it is usually a
parallelepiped or prisms having three sets of parallel faces.

N. Batenipour 7
N. Batenipour 8
• The basic building block making up a crystalline solid is called a unit cell. This figure
illustrates the lattice of a two-dimensional crystal. The region bound by the points
ABCD is a unit cell, whose replicas reproduce the crystal. This unit cell, however, is
not unique. A parallelogram bound by A'B'C'D' also forms a unit cell, since its
replicas reproduce the whole crystal. The former choice for the unit cell is
preferred because it ‘s characteristics lead naturally to the use of the Cartesian
coordinate system. Although it is not immediately obvious, the region A"B"C"D"
also fits the definition of a unit cell. It is not, however, a primitive unit cell, which is
defined as the smallest unit cell in volume that can be defined for a given lattice.
The first two examples are both primitive unit cells for this lattice.

N. Batenipour 9
 CRYSTAL SYSTEMS
• Unit cell geometry completely specified by a, b, c & a, b, g (lattice
parameters or lattice constants)
• Seven possible combinations of a, b, c & a, b, g, resulting in seven crystal
systems.

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N. Batenipour 11
 Unit cell structures: SC,BCC,FCC
• Simple Cubic (SC)
• Body Centered Cubic (BCC)
• Face Centered Cubic (FCC)

N. Batenipour 12
N. Batenipour 13
 SIMPLE CUBIC STRUCTURE (SC)
• Cubic unit cell is 3D repeat unit
• Rare (only Polonium has this structure)
• Close-packed directions (directions along which atoms touch each other)
are cube edges.
• Coordination # = 6
(# nearest neighbors)

(Courtesy P.M. Anderson)

N. Batenipour 14
 ATOMIC PACKING FACTOR
• Fill a box with hard spheres
– Packing factor = total volume of spheres in box /
volume of box
– Question: what is the maximum packing factor
you can expect?
• In crystalline materials:
– Atomic packing factor = total volume of atoms in
unit cell / volume of unit cell
(as unit cell repeats in space)
N. Batenipour 15
 ATOMIC PACKING FACTOR

a
R=0.5a

close-packed directions
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.19,
Callister 6e.
• APF for a simple cubic structure = 0.52
Lattice constant
N. Batenipour 16
 BODY CENTERED CUBIC STRUCTURE
(BCC)
• Coordination # = 8

(Courtesy P.M. Anderson)

Adapted from Fig. 3.2,

Callister 6e.

• Close packed directions are cube diagonals.

--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
BCC structure: several metals, such as molybdenum, tungsten, and sodium.
N. Batenipour 17
 ATOMIC PACKING FACTOR: BCC

Unit cell contains:

1 + 8 x 1/8
= 2 atoms/unit cell
R
Adapted from a
Fig. 3.2,
Callister 6e.

• APF for a body-centered cubic structure = p3/8 = 0.68

N. Batenipour 18
 FACE CENTERED CUBIC STRUCTURE
(FCC)
• Coordination # = 12

(Courtesy P.M. Anderson)

Adapted from Fig. 3.1(a),
Callister 6e.

• Close packed directions are face diagonals.

--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
FCC Structures: several elements such as aluminum, copper,gold, silver,
nickle and platinum.
N. Batenipour 19
 ATOMIC PACKING FACTOR: FCC

Unit cell contains:

6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 6e.

• APF for a body-centered cubic structure = p/(32) = 0.74

(best possible packing of identical spheres)
N. Batenipour 20
 Close packed crystals

A plane
B plane

C plane

A plane
…ABCABCABC… packing …ABABAB… packing
[Face Centered Cubic (FCC)] [Hexagonal Close Packing (HCP)]
N. Batenipour 21
 FCC STACKING SEQUENCE
• Cubic close packed (CCP) or
face centered cubic (FCC)

•FCC Unit Cell

• ABCABC... Stacking Sequence

• 2D Projection
A
B B
C
A
A sites B B B
C C
B sites B B
C sites
N. Batenipour 22
 HEXAGONAL CLOSE-PACKED
STRUCTURE (HCP)

Ideally, c/a = 1.633 for close packing

However, in most metals, c/a ratio deviates from this value
Magnesium is nearest to the perfect number with 1.62 c/a ratio.
N. Batenipour 23
 HEXAGONAL CLOSE-PACKED
STRUCTURE (HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection
A sites

B sites

A sites
Adapted from Fig. 3.3,
Callister 6e.
• Coordination # = 12
• 12 corner atoms shared by six unit cells each, two center face atoms shared
by two cells and three atoms fully contained by the unit cell. Thus,
12 x 1/6 + 2 x 1/2 + 3 = 6 atoms per unit cell for HCP.
• APF = 0.74, for ideal c/a ratio of 1.633
N. Batenipour 24
HEXAGONAL CLOSE-PACKED
STRUCTURE (HCP)

a 3
6 p( )
4
3 2
APF 
a a 3
6   1.633a
2 2
p
1.633 
2 2 APF 
3 3 2

• APF = 0.74, for ideal c/a ratio of 1.633

N. Batenipour 25
 coordination number
• The coordination number of an atom or ion within an
extended structure is defined as the number of
nearest neighbor atoms (ions of opposite charge)
that are in contact with it.

• For example, the atom in the center of body-

centered cubic lattice has a coordination number of
8, because it touches the eight atoms at the corners
of the unit cell, while an atom in a simple cubic
structure would have a coordination number of 6. In
both fcc and hcp lattices each of the atoms have a
coordination number of 12.

N. Batenipour 26
 COMPARISON OF CRYSTAL
STRUCTURES

Crystal structure coordination # packing factor close packed directions

• Simple Cubic (SC) 6 0.52 cube edges

• Body Centered Cubic (BCC) 8 0.68 body diagonal

• Face Centered Cubic (FCC) 12 0.74 face diagonal

• Hexagonal Close Pack (HCP) 12 0.74 hexagonal side

N. Batenipour 27
• Most ionic crystals resemble the structure of salt (NaCI), which has
alternating Na and CI atoms at the lattice points of a simple cubic lattice,
as shown in the figure. When examined separately, the Na atoms occupy
the lattice points of a fcc structure, as do the CI atoms of another fcc
structure.

N. Batenipour 28
 ZINCBLENDE STRUCTURE
• GaAs, the most-studied III-V compound, has the so-called zincblende
lattice. The lattice can be regarded as two interpenetrating fcc lattices,
displaced from one another along the cube diagonal by one-fourth the
length of that diagonal. This is shown in the figure, with the Ga atoms
occupying some fcc lattice sites while the As atoms occupy the others.
Although for clarity in picturing the zincblende structure we talked about
two fcc lattices, the whole structure is regarded as one fcc unit cell. Each
lattice point of the fcc unit cell is associated with two basis atoms, one Ga
and one As. Because multiple atoms can be associated with a given lattice
point, the correct definition of a primitive unit cell is one that contains a
single lattice point. The previously given definition that a primitive unit cell
contains one atom is incorrect. Likewise, we were not careful when we
said that there are four atoms in a fcc unit cell: We should have said that
t h e r e a r e f o u r l a t t i c e p o i n t s .

• Lattice Point - The points that make up the unit cell.

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N. Batenipour 31
 DIAMIND STRUCTURE
• III-V compounds such as InP and GaP also have the
zincblende structure.
• The lattice constant (a) is defined as the distance at
one edge of the fcc unit cell, as shown in Fig. 1-6. The
value of a for GaAs is 5.6533 A.
• The group IV semiconductors such as Si and Ge have
the diamond structure. This is identical to the
zincblende structure except that the two fcc lattice
sites are occupied by the same atom.
• The lattice constant of a silicon fcc lattice is a=5.431A
at 300 K.

N. Batenipour 33
Figure 1.3: (a) Diamond lattice. (b) Zincblende lattice.
From S M Sze, “VLSI Technology”, McGraw-Hill.

N. Batenipour 34
 CRYSTAL STRUCTURES
• Plenty of crystal structures available at: http://cst-
www.nrl.navy.mil/lattice/

• Polymorphism
– Same compound occurring in more than one crystal
structure

• Allotropy
– Polymorphism in elemental solids (e.g., carbon)

N. Batenipour 35
• One familiar example is found in carbon:
graphite is the stable polymorph at ambient conditions, whereas diamond
is formed at extremely high pressures.
• Also, pure iron has a BCC crystal structure at room temperature, which
changes to FCC iron at 912 0C ( 1674 0F). Most often a modification of the
density and other physical properties accompanies a polymorphic
transformation.

Graphite Diamond
N. Batenipour 36
• Material properties generally vary with single
crystal orientation (i.e., they are anisotropic),
but properties are generally non-directional
(i.e., they are isotropic) in polycrystals with
randomly oriented grains.

N. Batenipour 37
 CRYSTALLOGRAPHIC POINTS,
DIRECTIONS & PLANES
• In crystalline materials, often necessary to specify points, directions and
planes within unit cell and in crystal lattice
• Three numbers (or indices) used to designate points, directions (lines) or
planes, based on basic geometric notions
• The three indices are determined by placing the origin at one of the
corners of the unit cell, and the coordinate axes along the unit cell edges

N. Batenipour 38
 POINT COORDINATES
• Any point within a unit cell specified as fractional
multiples of the unit cell edge lengths
• Position P specified as q r s; convention: coordinates
not separated by commas or punctuation marks

N. Batenipour 39
 EXAMPLE: POINT COORDINATES
• Locate the point (1/4 1 ½)

• Specify point coordinates for all atom

positions for a BCC unit cell
– Answer: 0 0 0, 1 0 0, 1 1 0, 0 1 0, ½ ½ ½, 0 0 1,
1 0 1, 1 1 1, 0 1 1
N. Batenipour 40
 CRYSTALLOGRAPHIC DIRECTIONS

• Defined as line between two points: a vector

• Steps for finding the 3 indices denoting a direction
– Determine the point positions of a beginning point (X1 Y1 Z1) and a
ending point (X2 Y2 Z2) for direction, in terms of unit cell edges
– Calculate difference between ending and starting point
– Multiply the differences by a common constant to convert them to the
smallest possible integers u, v, w
– The three indices are not separated by commas and are enclosed in
square brackets: [uvw]
– If any of the indices is negative, a bar is placed in top of that index

N. Batenipour 41
COMMON DIRECTIONS

N. Batenipour 42
 CRYSTAL DIRECTIONS
• Figure 2 (previous slide) shows some examples of the various
directions in the unit cell. The crystal direction notation is
made up of the lowest combination of integers and
represents unit distances rather than actual distances. A [222]
direction is identical to a [111], so [111] is used. Fractions are
not used. For example, a vector that intercepts the center of
the top face of the unit cell has the coordinates x = 1/2, y =
1/2, z =1. All have to be convert to the lowest combination of
integers (whole numbers); i.e., [112] in Figure 2. Finally, all
parallel vectors have the same crystal direction, e.g., the four
vertical edges of the cell shown in Figure 2 all have the crystal
direction [uvw] = [001].

N. Batenipour 43
 FAMILY of DIRECTIONS
• Crystal directions may be grouped in families. To avoid confusion there
exists a convention in the choice of brackets surrounding the three
numbers to diferentiate a crystal direction from a family of direction.
• For a direction, square brackets [uvw] are used to indicate an individual
direction. Angle brackets < uvw > indicate a family of directions.
• A family of directions includes any directions that are equivalent in length
and types of atoms encountered. For example, in a cubic lattice, the [100],
[010], and [001] directions all belong to the <100> family because they are
equivalent. If the cubic lattice were rotated 90 , the a, b, and c directions
would remain indistinguishable, and there would be no way of telling on
which crystallographic positions the atoms are situated, so the family of
directions is the same. In a hexagonal crystal, however, this is not the case,
so the [100] and [010] would both be <100> directions, but the [001]
direction would be distinct.

N. Batenipour 44
 EXAMPLES: DIRECTIONS
• Draw a [1,-1,0] direction within a cubic unit cell

• Determine the indices for

this direction
– Answer: [120]

N. Batenipour 45
 CRYSTALLOGRAPHIC PLANES
• Crystallographic planes specified by 3 Miller
indices as (hkl) Z

• Procedure for determining h,k and l:

– If plane passes through origin, translate plane or
choose new origin
– Determine intercepts of planes on each of the
axes in terms of unit cell edge lengths (lattice 1/2

parameters). Note: if plane has no intercept to

an axis (i.e., it is parallel to that axis), intercept is 1/4

infinity (½ ¼ ½)
Y

– Determine reciprocal of the three intercepts (2 4 1/2

2) X
(1 2 1)

– If necessary, multiply these three numbers by a

common factor which converts all the reciprocals
to small integers (1 2 1)
– The three indices are not separated by commas
and are enclosed in curved brackets: (hkl) (121)
– If any of the indices is negative, a bar is placed in
top of that index

N. Batenipour 46
 THREE IMPORTANT CRYSTAL
PLANES

( 1 0 0) (1 1 0) (1 1 1)

N. Batenipour 47
 THREE IMPORTANT CRYSTAL PLANES
• Parallel planes are equivalent

N. Batenipour 48
 CRYSTAL PLANES
• Planes in a crystal can be specied using a notation called Miller indices.
The Miller index is indicated by the notation [hkl] where h, k, and l are
reciprocals of the plane with the x, y, and z axes. To obtain the Miller
indices of a given plane requires the following steps:

• Step 1. The plane in question is placed on a unit cell.

• Step 2. Its intercepts with each of the crystal axes are then found.
• Step 3. The reciprocal of the intercepts are taken.
• Step 4. These are multiplied by a scalar to insure that is in the simple ratio
of whole numbers.

• For example, the face of a lattice that does not intersect the y or z axis
would be (100), while a plane along the body diagonal would be the (111)
plane. An illustration of this along with the (111) and (110) planes is given
in Figure 3.

N. Batenipour 49
EXAMPLE: CRYSTAL PLANES

N. Batenipour 50
 EXAMPLE: CRYSTAL PLANES
• Construct a (0,-1,1) plane

N. Batenipour 51
 FCC & BCC CRYSTAL PLANES
• Consider (110) plane

• Atomic packing different in the two cases

N. Batenipour 52
 FAMILY OF PLANES
• As with crystal directions, Miller indices may be grouped in
families.

• Family of planes: all planes that are crystallographically

equivalent—that is having the same atomic packing, indicated
as {hkl}

• Individual Miller indices are given in parentheses (hkl), while

braces {hkl} are placed around the indices of a family of
planes.

• For example, {100} includes (100) , (010), (001) planes and {110} includes
(110) , (101) , (011).

N. Batenipour 53
 LINEAR & PLANAR DENSITIES
• Linear density (LD) = number of
atoms centered on a direction vector
/ length of direction vector
– LD (110) = 2 atoms/(4R) = 1/(2R)

• Planar density (PD) = number of

atoms centered on a plane / area of
plane
– PD (110) = 2 atoms / [(4R)(2R2)] =
2 atoms / (8R22) = 1/(4R22)

• LD and PD are important

considerations during deformation
and “slip”; planes tend to slip or
slide along planes with high PD
along directions with high LD

N. Batenipour 54