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a1 a2 (e y ez )
a2 a2 (ez ex )
x a3 a2 (ex e y )
y
FCC important because many electronic materials crystallize in the
Diamond Cubic structure:
• FCC lattice with two basis atoms, at (0,0,0) and (a/4)(1,1,1)
• Like two interpenetrating FCC lattices
• Si, Ge, C (group IV’s)
(III-V’s are Zinc-Blende, e.g. GaAs, AlAs, InP)
Reciprocal lattices
Every Bravais lattice has a reciprocal lattice (units of 1/length). Useful for
X-ray diffraction, motion of electrons.
Will be useful later…for now, just consider it a mapping…
Primitives of the reciprocal lattice:
a2 a3 a3 a1 a1 a2
b1 2 b2 2 b3 2
a1 a2 a3 a1 a2 a3 a1 a2 a3
Then a general reciprocal lattice vector is:
x Typical crystalline
potential
E n ( k K ) E nk
5. An electron can be shown to have a mean velocity:
1
vn ( k ) k En ( k )
Kronig-Penney Model
Simplest analytical model for electron in a periodic potential:
V0
b a
x
Solving: 2 2 ( x)
2
V ( x) ( x) E ( x)
2m x
Where, from the Bloch theorem: k ( x ( a b)) exp(ik ( a b)) k ( x)
A solution is given by:
2 m ( E V0 )
A exp(ix) B exp(ix ), b x 0 2
( x)
D exp(ix ) F exp(ix), 0 x a 2 mE
2
Solving the Kronig-Penney Model
In the next period of the potential:
A exp(i ( x (a b))) B exp(i ( x (a b)))
( x) exp(ik (a b))
D exp(i ( x (a b))) F exp(i ( x (a b)))
Since the wave function and its derivatives must be continuous at x=0, x=a,
we get four equations for A, B, D, F:
A B D F
( A B) ( D F )
exp(ik ( a b))( A exp(ib) B exp(ib)) D exp(ia ) F exp(ia )
exp(ik ( a b))( A exp(ib) B exp(ib)) ( D exp(ia) F exp(ia ))
For non-trivial solutions the determinant of the corresponding matrix must
vanish, which leads to the condition:
2 2
cos(k (a b)) cos(a ) cosh(b ) sin( a ) sinh(b ), 0 E V
2
Where:
2 m (V0 E )
2
Solving the Kronig-Penney Model II
Look at only the limiting case:
ab 2
P lim
b0, 2
So k is allowed when:
sin( a )
1 P cos(a ) 1
a
Which is best solved graphically…
Main points:
• For a weak potential, get bands
• For a strong potential, get discrete values
Energy bands and band gaps
The parameter k is now referred to as the Bloch wave number. Observe that
in one-dimension, with lattice constant a, any value of k can be rewritten
as:
2n
K k with - k
a a a
so that:
2ni
k uk ( x) exp(ikx) u k ( x) exp exp(ik ' x )
a
2ni
thus nk ' unk ' ( x) exp(ik ' x) where u nk ' ( x) u k ( x ) exp
a
The range [–/a < k </a] is referred to as the first Brillouin zone.
2k 2
E
2m k k
- -
a a a a
Energy bands in three dimensions
Combining concepts of Brillouin zone and 3-D reciprocal lattice for common
materials, can make general comments about 3-D band structure: much
more complicated!
• Shape of 1st Brillouin zone is Wigner-Seitz cell:
L
4
X
0
(eV)
-4
• Band diagram constructed
with respect to symmetry -8
points
-12
L X
K vector
General comments on 3-D bandstructure
• Set of valence bands, full at T=0, separated by band gap from set of
conduction bands. Zero conventionally at valence band top
kx kz kx kz
3-D Bandstructure near -point
• Near k=0, typical semiconductor bandstructure is approximated using the
parabolic relations: E
2k 2
E ( k ) EC , conduction band
2m0 me
k
2 2
k
E ( k ) EV , hole subband
2m0 mh
• This brings us back, essentially, to the free electron picture, where the
charge carrier behavior is described using an effective mass
• Some optoelectronic devices based on vertical transitions of charge
carriers in this picture
• Complication: not all materials have direct bandgaps (e.g. Si, AlAs)