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ECE 440

Solution Due: Wednesday, September 2, 2009

Fall 2009

1. In this problem, we will be partly using a web-based simulations that are contained within the NanoHUB website (a NSF sponsored education and research resource), which can be found

at: https://www.nanohub.org/.

corner of NanoHUB homepage) in order to access the simulation applets. We will particulary use the applet Crystal Viewer found on the NanoHUB to help you visualize semiconductor crystal structures. Please experiment with this applet and become comfortable visualizing semiconductor crystal structures. Use the mouse to manipulate and rotate the crystal as needed. The link to the applet is

You will need to register at this site (look in upper right hand

https://www.nanohub.org/resources/3741

a) In terms of the lattice constant a, what is the distance between the nearestneighbour atoms in a bcc lattice? an fcc lattice? Verify your results using the applet.

BCC:
d

Using the Pythagorean theorem the distance from corner to corner is given by:

Hence the distance between 2 nearest atom is:

FCC:

3D FCC Lattice:

2D Cut:

a

a

Similarly, using Pythagorean theorem the distance between the two nearest atom is half of the length of the face diagonal:

b) How many atoms are found inside a unit cell of a simple cubic (sc), body-centered cubic (bcc), face-centered cubic (fcc), diamond structure, and zinc-blende structure crystal? Find the maximum fractions of the unit cell volume that can be filled by hard sphere in the sc, bcc, fcc and diamond lattices. If all unit cells have the same lattice constants, i.e. the unit cell dimension, which structure among sc, bcc, fcc, diamond and zincbelnde has

the largest atomic density (atoms/cm 3 )? Which of them has the highest packing density, i.e. highest volume fraction being occupied by hard spheres?

Simple Cubic (SC)

1/8 of each of the atoms on the corners is within the unit cell. Since there are 8 corners, 1/8 x 8 atoms = 1 atom.

To find the maximum fraction of the unit cell volume we must follow the procedure outlined on page 6 of Streetman.

Assuming the atoms touch one another (maximum packing without the spheres intersecting) the radius of each atom equals a/2. The ratio of volume filled to total volume is the number of atoms multiplied by the volume of one atom divided by the volume of the unit cell.

Body Centered Cubic (BCC)

A BCC lattice is essentially a SC with an extra atom in the middle. Thus, there are 2 atoms inside a BCC unit cell.

The nearest neighbor distance is between the corner atoms and the center atom. Doing geometry on a 2D slice we find that:

Face Centered Cubic (FCC)

Each of the corners of a FCC has the standard 1/8 th of an atom. Additionally, each face has ½ of an atom. Since there are 8 corners and 6 faces we have 8 x 1/8 + 6 * ½ = 4 atoms.

The nearest neighbor distance is between the corner atoms and the atoms centered on the faces.

Diamond/Zincblende

The diamond lattice is almost identical to the FCC lattice except that there is an additional interpenetrating FCC structure that is translated by (¼, ¼, ¼) x a. As a result, this lattice structure picks up four additional atoms located inside the cube. Hence, the total atom count = 8 atoms.

The nearest neighbor distance is the distance from a corner atom to its corresponding translated atom.

Largest Atomic Density

1. Diamond / Zincblende (8 atoms/cm 3 )

2. FCC (4 atoms/cm 3 )

3. BCC (2 atoms/cm 3 )

4. SC (1 atom/cm 3 )

Highest Packing Density

1. FCC (74%)

2. BCC (68%)

3. SC (52%)

2.

Calculate the densities of Ge and GaAs from the lattice constants (Appendix III), atomic weights,

and Avogadro’s number. Compare the results with the densities given in Appendix III.

Ge:

a = 5.65 angstrom Atomic Weigh Get: 72.61 g/mol

We are looking for density, so

#1) that there are 8 atoms per unit cell.

3

g / cm . We know Ge is a diamond lattice so we know (see problem

(2)

8 atoms

unit cell

×

unit cell

(5.65 Å)

3

×

mol

6.02

×

10

23

atoms

×

72.61 g

mol

× 

Å

10

8

cm

3

= 5.35

g

/

cm

3

Appendix III states the density is 5.32

GaAs:

a = 5.65 angstrom Atomic Weight Ga: 69.7 g/mol Atomic Weight As: 74.9 g/mol

g / cm

3

so a 0.6 % error.

We know GaAs is a zincblende lattice so there are 4 Ga and 4 As atoms per unit cell.

(3)

(4)

(5)

4

4

atoms Ga ×

atoms As ×

mol Ga

6.02

× 10

23 atoms Ga

mol As

6.02

× 10

23 atoms As

×

×

69.7 g

mol Ga

74.9 g

mol As

=

=

4.63

×

10

4.98

×

10

22

22

 4.63 × 10 − 22 g 4.98 + × 10 − 22 (5.65 × − 8 10 ) 3 cm

g = 5.33

g

/

3

cm

Appendix III states the density is 5.31

3

g / cm so 0.4 % error.

g

g

3.

If the wavelength of a photon is equal to the lattice constant of silicon, what is its energy (in eV), and wave number (in cm -1 )? If the energy of a photon is equal to the silicon band gap, what is its wavelength (in cm), and how many lattice constants does it span?

a) Wavelength = 5.64613e-8

b) Energy = 1.1 eV

Hence it spans about 2076 lattice constants!!!