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ANANDH SUBRAMANIAM
Department of Applied Mechanics
INDIAN INSTITUTE OF TECHNOLOGY DELHI
New Delhi- 110016
Ph: (+91) (11) 2659 1340, Fax: (+91) (11) 2658 1119
anandh333@rediffmail.com, anandh@am.iitd.ernet.in
http://web.iitd.ac.in/~anandh
December 2006
OUTLINE
EXAMPLES
GeSi
Si
Semiconductor
FILM
~100 Å GaAsP
GaAs
InGaAs
SUBSTRATE GaP
INRTERFACIAL EDGE
~100 DISLOCATION
Au
Ag
Metallic
Co
Ni
Extra-"half" plane
There is a 4.2% difference in the lattice constants of Si and Ge.
Therefore when a layer of Si1-xGex is grown on top of Si, it has a
bulk relaxed lattice constant which is larger than Si.
Si1-xGex on Si
If layers are grown below the critical thickness then they become
strained with the lattice symmetry changing from cubic to tetragonal.
Strained
Si1-xGex on Si
Above the critical thickness, it costs too much energy to strain
additional layers of material into coherence with the substrate.
Instead defects appear, this this case misfit dislocations, which act to
relieve the strain in the epitaxial film. The epitaxial layer relaxes and
the mobility of the material is significantly reduced by the high
defect density.
Partly relaxed
Si1-xGex on Si
DISLOCATION
FILM
50 Å
SYMMETRY LINE
SUBSTRATE EDGE
230 Å
(MPa)
Ge0.5Si0.5 FILM ON Si SUBSTRATE
(MISFIT STRAIN = 0.0204)
x AFTER THE GROWTH OF FIVE LAYERS
FILM
145 Å
SUBSTRATE
EDGE
SYMMETRY LINE
190 Å (MPa)
STRESS FIELD OF AN EDGE DISLOCATION
X - PLOT OF THEORETICAL EQUATION
Gb y (3x 2 y 2 )
x =
2 (1 ) ( x 2 y 2 )2
10.00
9.00
8.00
5.00 7.00
6.00
4.00 5.00
4.00
3.00 3.00
2.00
2.00
y (Angstroms)
1.00
1.00 0.00
-1.00
0.00 -2.00
-3.00
-1.00 -4.00
-5.00
-2.00
-6.00
-3.00 -7.00
-8.00
-4.00 -9.00
-10.00
-5.00
-5.00 -3.00 -1.00 1.00 3.00 5.00
x (Angstroms) (Contour values x 104 Mpa)
STRESS FIELD OF AN EDGE DISLOCATION
X - PLOT OF THEORETICAL EQUATION
Gb y (3x 2 y 2 )
x
2 (1 ) ( x2 y 2 )2
Material → Al
b = 2.86 Å
y (Å) →
G = 26.18 GPa
= 0.348
(GPa)
x (Å) →
(Contour values in GPa)
STRESS FIELD OF A EDGE DISLOCATION
X – FEM SIMULATED CONTOURS
FILM
28 Å
SUBSTRATE
b
27 Å
(MPa)
(x & y original grid size = b/2 = 1.92 Å)
(x & y original
6 + grid size = b/2 = y – FEM SIMULATED CONTOURS
2.72 Å)
5
7 8 2.82
8 7 2.03
4 - 6 1.24
Plot of y of an edge
92.3 Å
5 0.44
5 4 1.15 dislocation with
+
1 3 -1.94 Burgers vector b:
2 4 2 -2.74 FEM simulated contours.
- 1 -3.54
3 (GPa)
59.7 Å
5 +
6
7 20.0 Plot of y of an edge dislocation
6 15.0
7
- with Burgers vector b: Contours
3 5 2.5
140 Å
5 4 0
obtained from equation:
+
1 3 -2.5
Gb y( x 2 y 2 )
2
4
2 -15.0 y =
1 -20.0 2 (1 ) ( x 2 y 2 ) 2
3 -
(GPa)
140 Å
DISLOCATION – ENERGY/AREA OF INTERFACE
4.0E-01
Energy per unit area of interface
3.0E-01
2.5E-01
(J/m2)
2.0E-01
1.5E-01
1.0E-01
5b THRESHOLD
5.0E-02
0.0E+00
0 2 4 6 8 10 12 14 16
Distance from the centre of the dislocation (in b/2 spacings)
Ge0.5Si0.5 FILM ON Si SUBSTRATE WITH EDGE DISLOCATION
x AFTER THE GROWTH OF FIVE LAYERS
FILM
SUBSTRATE
80 Å
240 Å
Zoomed region near the edge
MPa
CRITICAL THICKNESS (hc) - GeSi/Ge
2
ln 8.9hc (nm)
hc (nm) = 1.175 x10
[1]
fm
METASTABLE FILMS - 5b approach
appears suitable for semiconductor systems
3
ln 2.5hc (nm)
1.9 x10
hc (nm) = 2
[2]
fm
[[1] F.C. Frank, J. Van der Merve, Proc. Roy. Soc. A 198 (1949) 216-225.
[[2] R. People, J.C. Bean, Appl. Phys. Lett. 47 (1985) 322-324.
Ge0.5Si0.5 FILM ON Si SUBSTRATE
CONSIDERING ONLY FILM ENERGETICS ( no substrate)
3
E film
Energy of film (J/m2)
1.5
Critical thickness
1
of 12 Å
0.5 = three film layers
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14
Normalized thickness (with b/2)
Ge0.5Si0.5 FILM ON Si SUBSTRATE
CONSIDERING THE TOTAL ENERGY OF THE SYSTEM
(film and the substrate)
4.5
Strained layer
4
Strained layer with dislocation
3.5
Energy (J/m )
3
2
2.5
2
1.5 Critical thickness
1 of 22 Å = four film
0.5 layers
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14
Normalized thickness (with b/2)
5b THRESHOLD APPROACH
Energy per unit interfacial area of the dislocation is taken at a distance of 5b/2
from the centre of the dislocation (corresponding to an interfacial width of 5b)
When the energy of the growing film (per unit area of the interface) exceeds
this threshold value dislocation is nucleated
For the Ge0.5Si0.5/Si system the critical thickness corresponding to the 5b
threshold is 20 film layers (~ 110 Å)
The experimentally determined value for the Ge0.5Si0.5/Si system is 18 film
layers (~ 100 Å)
Other examples 9
8
Simulation
7
6 Theory
hc (Å)
5
4
3
2
1
0
0.65 0.7 0.75 0.8 0.85 0.9
x in CuxAu(1-x)
Comparison between theory and finite element simulation of the critical thickness
for the onset of misfit dislocations in the CuxAu(1-x) /Ni system as a function of
copper content x in the film.
3.5E-08
3.0E-08
2.5E-08
2.0E-08 Theory
Simulation
1.5E-08
1.0E-08
0 10 20 30 40 50 60
163 Å
0.5
(i) As growth progresses, the upper layers are expected to be more relaxed
energetically as compared to the layers closer to the substrate and this aspect is
captured in the simulation
(ii) The simulation calculates the energy of the interfacial dislocation in a
film/substrate system (with separate material properties for the film and
substrate), wherein there is considerable asymmetry between the tensile and
compressive stress fields of the dislocation and hence the energy of a
interfacial dislocation is different from that of a dislocation in a bulk crystal
(iii) The methodology adopted automatically takes into account the interaction
between the film coherency and dislocation strain fields
(iv) Equilibrium critical thickness is calculated taking into account the energy of the
entire system and not just the film as in many models
Limitations of the current simulation
(i) E and values calculated from single crystal data (bulk values) have been used
for the thin films future work will try to take thin film effects into account
(ii) Linear interpolation is used to calculate the lattice parameter and the material
properties of the alloy films
(iii) For computational convenience the thickness and width of the substrate
considered is small as compared to the real physical dimensions
(iv) For computational convenience and for comparison with available experimental
data highly strained films have been considered in the current analysis and the
model will have to be tested for low strain systems wherein the critical
thickness values are very large
(v) Core structure & energy of the dislocation are ignored in the simulation ways
will be sought to meaningfully incorporate core energy into calculations in a
simple way (initially this would be attempted without actually simulating the
core structure)
(vi) The convergence of the solution cannot be checked by mesh refinement is not
possible as the mesh dimension is already the interatomic spacing
CONCLUSIONS
1. F.C. Frank and J. Van der Merve, Proc. Roy. Soc. A 198, 216 (1949).
2. S.C. Jain, A.H. Harker and R.A. Cowley, Philos. Mag. A 75, 1461 (1997).
3. J.P. Hirth and J. Lothe, Theory of Dislocations (McGraw-Hill, New York, 1968).
4. W. Bollmann, Crystal Defects and Crystalline Interfaces (Springer-Verlag, Berlin,
1970).
5. J.W. Matthews, Misfit Dislocations in Dislocations in Solids, edited by F.R.N.
Nabarro, (North-Holland, Amsterdam, 1979).
6. R. People and J.C. Bean, Appl. Phys. Lett. 47, 322 (1985).
7. T. Mura, Micromechanics of Defects in Solids (Martinus Nijhoff, Dordrecht, 1987).
8. J.W. Cahn, Acta Metall. 10, 179 (1962).
9. J.W. Matthews and A.E. Blakeslee, J. Cryst. Growth, 27, 118 (1974).
References
DOMAIN
SYSTEM
GOVERNING EQUATION
(Containing interior loads)
BOUNDARY
BOUNDARY CONDITION
CONDITIONS
INTERELEMENT
BOUNDARY
CONDITION
x xy
EQUILIBRIUM
fx
EQUATIONS x y
CONSTITUTIVE
RELATIONSHIP
x
E
(1 )
2
x y xy
E
2(1 )
xy
u u v
DISPLACEMENT x xy
RELATIONS x y x
GOVERNING E 2u E 2v E 2u
fx
EQUATION
(1 ) x
2 2
2(1 ) xy 2(1 ) y 2