Basic Crystallographic Definitions and Properties of Si, SiGe, and Ge

June 2002

Virginia Semiconductor, Inc.

1501 Powhatan Street, Fredericksburg, VA 22401
(540) 373-2900, FAX (540) 371-0371
www.virginiasemi.com, [email protected]

A. Introduction
Two of the more fundamental parameters characterizing Si, SiGe, and Ge substrates are
the crystallographic orientation of the wafer surface, and the crystallographic direction
perpendicular to the wafer flat. In this article we describe the basic nomenclature,
equations, diagrams, and graphs that are used to describe crystallographic orientation.
Different orientation wafers are typically used to produce performance advantages within
electronic devices, as well as, to illuminate critical anisotropic etch and growth
characteristics during device and circuit processing. This is particularly true in the case
of micromachined Si devices used in MicroElectroMechanical Systems (MEMS). The
general lattice characteristics of Si, SiGe, and Ge are effectively identically with the only
difference being the lattice constant or spacing. Therefore the discussion, lattice
diagrams, and stereographic projections provided below are applicable to all three
material systems.

B. Basic Lattice Structure

Single-crystal Si, SiGe, and Ge used in the microelectronics industry are all members of
the simplest three-dimensional lattice system referred to as the cubic lattice system. Any
lattice system having a cubic volume as a unit cell belongs to the cubic family. For
example the common simple-cubic (sc), body-centered cubic (bcc) , and face-centered
cubic (fcc) are all cubic lattice systems. The length dimension of the unit cell defines the
lattice constant (a). Si, SiGe, and Ge have a cubic lattice structure known as the diamond
lattice structure, and the unit cell is actually two interpenetrating fcc lattices separated by
a/4 along each axis of the cell. Figure 1 shows the unit cell, diamond structure, lattice
constant, and the four nearest neighbor atoms bonding the Si lattice.
Figure 1. The unit cell and diamond lattice structure for Si, SiGe, and Ge [1].

The lattice constant for Si is 5.43 A, and the lattice constant for Ge is 5.66 A. For SiGe,
the lattice constant can be approximated using a simple linear interpolation as a function
of composition. Bulk Si is an ideal lattice comprised of an infinite number of repetitive
unit cells and an infinite number of cross-sectional planes and lattice directions.
However, there are several primary planes and lattice directions that are associated with
the unit cell of Figure 1. These primary planes are those that form the sides and
diagonals of the unit cell.

C. (h,k,l,) Miller Indices

All lattice planes and lattice directions are described by their associated Miller Indices.
This mathematic description allows the specification, investigation, and discussion of
specific planes and directions at the surface or within the bulk of the crystal. For the
cubic lattice system, the direction [hkl] defines a vector direction normal to surface of a
particular plane or facet. The Miller Indices h,k,l are defined accordingly:

1. Place the unit cell of Figure 1 on an x,y,z Cartesian coordinate system with a
lower corner atom at the origin.
2. To define the (hkl) plane, first identify the three intercepts of the plane with the
crystal axes (x,y,z). Each separation of one lattice constant, a, is given the value
of 1. Planes beyond the unit cell being associated with integers greater than 1.
Positive and negative integers are appropriately defined.
3. Take the reciprocal of the three intercept integer values (1/x,1/y,1/z).
4. Reduce these fractions to the smallest set of common integers (h,k,l)

For example, the top of the unit cell shown in Figure 1 defines the (001) plane, while the
bottom surface is the (100) plane. Diagonals include the (111) and (110) planes. The set
of {100}, {111}, and {110} form the primary planes. Surfaces tipped small angles from
the primary planes are considered vicinal surfaces, while planes such as (511) and (711)
are high index planes. For example the plane having the intercepts 3,1,1 is the (133)
surface, and the direction normal to this surface is the [133]. While, the plane having the
intercepts –1,-1,-1 is the (-1,-1,-1) surface. Typically, and regularly, the minus sign is
placed above the miller index. Si, SiGe, and Ge wafers are commonly manufactured with
the (100), (110) or (111) surface or flat orientations.
Inspection of the unit cell shows 6 identical and symmetric {100} planes that form the
sides of the cubic structure. Similarly there are identical {111} and {110} surfaces
within the cell. Although these surfaces are different relative to each other
mathematically, they are indistinguishable in reality, and are physically and chemically
equivalent. Therefore, the following guidelines [1] are used to define planes and
directions.

1. Use the [] notation to identify a specific direction (i.e. [1,0,-1]).

2. Use the <> notation to identify a family of equivalent directions (i.e. <110>).
3. Use the () notation to identify a specific plane (i.e. (113)).
4. Use the {} notation to identify a family of equivalent planes (i.e. (311).

D. Basic Surfaces and Planes

In Figure 2 we show several cross-sections that ideally portray the surfaces and two-
dimensional-lattice nature for several common crystal planes and directions. The precise
configuration of the surface is difficult to describe and in reality complicated, but the
general nature of the lattice in a particular crystallographic direction is extremely regular,
virtually perfect, and extremely well understood.
Figure 2. The surface and lattice structure for (100), (3-1-1), (1-1-1), (1-3-3), and (0-1-1)
planes.

The angle between any two planes (theta), defined using the appropriate Miller Indices,
can be calculated using the following equation,

(hH + kK + lL)
COS (Theta ) =
( HH + KK + LL)(hh + kk + ll )

where (hkl) defines the first plane and (HKL) defines the second plane.
The angles (in degrees) between several common planes are given in the Table 1. Refer
to Figure 3 as needed when considering values in Table1.

ANGLE 100 110 010 001 101

100 0 45 90 90 45
011 90 60 45 45 60
111 54.7 35.3 54.7 54.7 35.3
211 35.2 30 65.9 65.9 30
311 25.2 31.4 72.4 72.4 31.4
511 15.8 35.2 78.9 78.9 35.2
711 11.4 37.6 81.9 81.9 37.6
Table 1. The angles in degrees between planes for several common combinations.

E. Stereographic Projections
Crystallographic planes and directions are most easily and commonly identified and
specified using a stereographic projection (see Figures 3-6). The stereographic projection
is a simple mathematical translation that projects the head of every unit vector (which
defines all possible crystal directions) <h,k,l> onto a two-dimensional graph. Consider
the infinite set of unit vectors taken from the origin of the spherical coordinate system
and forming a hemisphere. Now project the head of each vector, which is on the surface
of the hemisphere, into the plane of the hemisphere. This projection is the stereographic
projection. The orientation of the plane at the zenith becomes a point at the center of the
graph. All points on the edge of the graph are planes perpendicular to the plane
represented by the point in the center of the graph. The {100}, {110}, and {111}, {211}
stereographic projections for Si, SiGe, and Ge are given below.
 Stereographic Projection
<100>

01-1

010 00-1
13-1 11-3
12-1 11-2

11-1

131 21-1 1-1-3

110 10-1
31-1
121 1-1-2

011 111 211 311 100 3-1-1 2-1-1 1-1-1 0-1-1

112 3-11 1-2-1

101 1-10
113 2-11 1-31

1-11

1-12 1-21
1-13 1-31
001 0-10

136
Point 4
Point 2
35 0-11

V i r g ini a Semi co nd uct o r

150 1 Po what an St r eet
F r ed er icksb ur g , V A 2 2 4 0 1
( 54 0 ) 3 73 - 2 9 0 0
( 54 0 ) 3 71- 0 3 71 F ax

Figure 3. (100) Stereographic Projection for Si, SiGe, and Ge.

 1-31
1-2-1
0-1-1
-1-3-1
-1-21
0-11
-1-2-1
-1-31
1-21
0-10 -1-10
-21-1
-2-1-1
-3-1-1
-1-13
-2-11
-10-1
-31-1
-1-11
-1-12
-3-11
-311
-100
-211
-101

Stereographic Projection
<110>

001

1-13 -113
1-12 -112

113
1-11 -111
112
101 011

2-11 111 -121

3-11 211 121 -131

311 131

1-10 100 110 010 -110

31-1 13-1
3-1-1 21-1 12-1 -13-1

2-1-1 11-1 -12-1

10-1 01-1
11-2
1-1-1 -11-1
11-3

1-1-2 -11-2

1-1-3 -11-3

Point 2
136 3
45 00-1

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-1-1-2
-1-1-1
-1-1-3

Figure 4. (110) Stereographic Projection for Si, SiGe, and Ge.

0-10
-1-31
0-1-1
-1-2-1
1-1-2
1-2-1
1-31
-1-3-1
-1-21
1-1-1 -3-11
-2-1-1
-10-1
-100
-311
-21-1
-1-10
-2-11
-11-1
-3-1-1
-11-2
-31-1
-1-11

Stereographic Projection
1-1-3
<111> -11-3

-1-12

0-11 -101
-1-13

001
1-21 1-13 -211
-113
1-12 -112

1-11 -111

113

101 112 011

2-11 -121

1-10 3-11 111 -131 -110

211 121
311 131

100 010
110

3-1-1 -13-1

2-1-1 31-1 13-1 -12-1

21-1 12-1

11-1

10-1 01-1

Point
Point 3
136
-1-1-142
5 -11-2

V ir g i nia Semico nd uct o r

1 5 0 1 Po w hat an St r eet
F r ed er i cksb ur g , V A 2 2 4 0 1
(540) 373-2900
( 5 4 0 ) 3 7 1 - 0 3 7 1 F ax

00-1
-1-1-2
11-3
-1-1-3

Figure 5. (111) Stereographic Projection for Si, SiGe, and Ge.

 Stereographic Projection
<211>

1-1-1

2-1-1
10-1 1-10
3-1-1
11-3 1-31
11-2 1-21
31-1
21-1 100 3-11
2-11
11-1 1-11
311
01-1 12-1 110 211 101 1-12 0-11
13-1 1-13
111
121 112
131 113
010 001
-13-1 011 -1-13

-131 -113
-121 -112

Point 3
136
-2-1-12
4
5 -111

Figure 6. (211) Stereographic Projection for Si, SiGe, and Ge.

F. Summary
A general description of crystallographic planes and directions for Si, SiGe, and Ge has
been given. The information given in this paper should be sufficiently accurate for the
specification of Si wafers used in a variety of microelectronic and MEMS applications.
G. References
[1] B.G. Streetman, Solid State Electronics, Third Edition, Chapter 1, Prentice Hall,
1990, ISBN 0-13-822941-4