ELEC-3140 Semiconductor physics solutions

Exercise 1: Crystal structure

1. a) Calculate the packing fraction of face-centered cubic (FCC) crystal structure by

assuming that the atoms are hard spheres with a radius of R (all the same size). Then
calculate what is the relative volume that the spheres take for themselves, if the nearest
neighbour spheres are touching each other. b) Calculate the volume of the unit cell
starting from the primitive vectors shown in the lecture.

a) The atoms locate at the cube corners and at the centers of the sides. If the spheres
representing atoms touch each other, the diagonal of the side is
4R
R  2R  R  2a  4R  2a  a   2 2R
2
From the corner atoms, one eight is inside the cube, from the side atoms half is inside.
1 1
Therefore, the number of atoms inside the cube is 8   6   1  3  4 .
8 2
The packing fraction is the volume of those four atoms (spheres) divided by the volume of
the cube

4 4

FP  4   R3 a3  4   R3 8  2 2 R3 
3 3
 3 2
 0.74 .

a
 
b) Primitive vectors of the FCC structure: a  iˆ  ˆj , b 
2

a ˆ ˆ
2
 a
 
j  k and c  kˆ  iˆ .
2
ˆ ˆj kˆ
2 i

 
2
a a  ˆ a2 ˆ ˆ ˆ
b  c    0 1 1    1 i  1 j   1 k  
ˆ ˆ  i  jk .
2 2 4
1 0 1

 
Volume is V0  a  b  c 
2

ij  
4

a ˆ ˆ a2 ˆ ˆ ˆ a3
8
 a3
i  j  k  1  1  .
4

2. a) Calculate the packing fraction for diamond/zinc-blende crystal structure as described in

problem 1. b) Calculate the angle α between the tetrahedral bonds.

a) The spheres (atoms) forming the basis are in contact with each other. The distance
between them is one fourth of the space diagonal of the (conventional) unit cell cube. The
3 8R
space diagonal has a length of 3a , so R  R  a  a . The number of
4 3
 atoms inside the cube is (corner atoms + side atoms of one FCC lattice + four inside the
1 1
cube from the other FCC lattice) 8   6   4  8 .
8 2
The packing fraction is the volume of those spheres divided by the volume of the cube
4 3 3 4 3  83 R3  3
FP  8   R a  8   R    0.34 .
3 3  3 3  16
b) Let’s take the atom at the front bottom left corner of the conventional unit cell and mark
the origin of the coordinate system there. Then the atom in the basis belonging to that atom
a a a
is at the coordinates  , ,  . This atom has a bond with the atom at the origin. It also
4 4 4
 a a
has a bond to the atom at the center of the left side cube at the coordinates  0, ,  .
 2 2
Using these three atoms to form a triangle and measuring the distances, we get
    2a   3a  2  2
sin           2 arcsin    109.5 .
 2   22   4  3  3

3. a) Calculate the packing fraction for hexagonal

close packed (HCP) crystal structure lattice.
The structure (in the figure) consists of
tetrahedrons with equilateral side triangles (the
length of all the sides is equal). b) Calculate the
ideal ratio c/a for the HCP structure (a =
lattice constant in one hexagonal plane, c =
distance of the planes).

Let’s study more closely one triangle at the

bottom hexagonal plane (figure). The atom in
the next layer is above the center point (P) of
this triangle. This forms a tetrahedron with
height h. Let us calculate the distance C (in the
R
bottom plane of the tetrahedron): cos  30  
C
R 2R
 C  .
cos  30  3

4 4 2 2
Let’s solve h: C 2  h2   2R   h  4 R 2  C 2  4 R 2  R 2  4 R 2  R 2 
2
R.
3 3 3
Now consider the “hourglass” structure. The area at the bottom plane is six times the area
of one triangle: A  6  2R  3R 2  6 3R2 . The height of the hourglass is 2h and the
 2 2
volume is then V  2 Ah  2  6 3R 2  R  24 2 R3 . Inside the hourglass there is on
3
sixth from the 12 spheres at the top and bottom planes plus half of the two spheres at the
middle positions. The three spheres at the central plane are all inside the volume. The
1 1
number of spheres in total is 12   2   3  6 . The packing fraction is then
6 2
4 4 
FP  6   R3 V  6   R3 24 2 R3   0.74 , i.e., the same as for the FCC lattice.
3 3 3 2
b) The ideal ratio is from the results above
c 2h 2 2
   1.633 .
a 2R 3

4. Gallium nitride (GaN) crystallizes most probably in wurtzite crystal structure, although
zinc blende GaN is also possible. Calculate the density of wurtzite GaN. The lattice
constants of GaN are a = 3.186 Å, c = 5.186 Å and the molar mass of GaN is 83.73 g/mol.

The wurtzite structure consists of two HCP-sublattices: one of gallium and one of nitrogen.
So we can use the volume and the number of atoms in the HCP “hourglass” above
(problem 3) thinking that for each lattice point of HCP, there is a GaN “molecule”. From
m
basic equations the number of molecules is N  , where m is total mass and mGaN is
mGaN
m NmGaN
the mass of a GaN molecule. Density is    . The number of GaN molecules in
V V
the GaN “hourglass” is N  6 and the volume (from the analysis above, but inserting c for
2
c a 3 3 2
2h because the ratio is not ideal in GaN) V  c  A  c  6 3R 2  c  6 3    ca .
a 2 2
NmGaN 2  6mGaN 4 mGaN g
Density is now     2
 6.10 .
V 2
3 3ca N A 3 ca cm3